7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;3-(isocyanomethyl)piperidine;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane

C224H298Cl3F3N46O21S7 — CID 157482284

IUPAC7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;3-(isocyanomethyl)piperidine;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)CC1CC#N.C=CC(=O)OC(=O)C=C.CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3c2CCN(Cc2ccccc2)C3)CC1CC#N.CN1CCC[C@H]1CO.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCN(Cc1ccccc1)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCNC2.Cc1ccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCCC(CC#N)C4)C3)c2c1.Cc1ccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCN(C(=O)OC(C)(C)C)C(CC#N)C4)C3)c2c1.Cc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.Clc1nc(Cl)c2c(n1)CN(Cc1ccccc1)CC2.S.S.S.S.S.S.[C-]#[N+]CC1CCCNC1
InChIInChI=1S/C35H45N7O3.C33H39N7O2.C31H43N7O3.C31H38N6O.C25H31ClN6O2.C24H37N7O3.C14H13Cl2N3.C12H9F3O3S.C7H12N2.C6H13NO.C6H6O3.6H2S/c1-24-11-12-25-8-6-10-31(29(25)20-24)40-17-14-28-30(22-40)37-33(44-23-27-9-7-16-39(27)5)38-32(28)41-18-19-42(26(21-41)13-15-36)34(43)45-35(2,3)4;1-4-31(41)40-18-17-39(20-25(40)12-14-34)32-27-13-16-38(30-9-5-7-24-11-10-23(2)19-28(24)30)21-29(27)35-33(36-32)42-22-26-8-6-15-37(26)3;1-31(2,3)41-30(39)38-18-17-37(20-24(38)12-14-32)28-26-13-16-36(19-23-9-6-5-7-10-23)21-27(26)33-29(34-28)40-22-25-11-8-15-35(25)4;1-22-10-11-24-7-3-9-29(27(24)18-22)36-17-13-26-28(20-36)33-31(38-21-25-8-5-15-35(25)2)34-30(26)37-16-4-6-23(19-37)12-14-32;1-25(2,3)34-24(33)32-14-13-31(16-19(32)9-11-27)22-20-10-12-30(15-18-7-5-4-6-8-18)17-21(20)28-23(26)29-22;1-24(2,3)34-23(32)31-13-12-30(15-17(31)7-9-25)21-19-8-10-26-14-20(19)27-22(28-21)33-16-18-6-5-11-29(18)4;15-13-11-6-7-19(8-10-4-2-1-3-5-10)9-12(11)17-14(16)18-13;1-8-5-6-9-3-2-4-11(10(9)7-8)18-19(16,17)12(13,14)15;1-8-5-7-3-2-4-9-6-7;1-7-4-2-3-6(7)5-8;1-3-5(7)9-6(8)4-2;;;;;;/h6,8,10-12,20,26-27H,7,9,13-14,16-19,21-23H2,1-5H3;4-5,7,9-11,19,25-26H,1,6,8,12-13,15-18,20-22H2,2-3H3;5-7,9-10,24-25H,8,11-13,15-22H2,1-4H3;3,7,9-11,18,23,25H,4-6,8,12-13,15-17,19-21H2,1-2H3;4-8,19H,9-10,12-17H2,1-3H3;17-18,26H,5-8,10-16H2,1-4H3;1-5H,6-9H2;2-7H,1H3;7,9H,2-6H2;6,8H,2-5H2,1H3;3-4H,1-2H2;6*1H2/t26?,27-;25?,26-;24?,25-;23?,25-;;17?,18-;;;;6-;;;;;;;/m0000.0...0......./s1
InChIKeyBWHJOOHHBCWPHI-KCVSNJHVSA-N
MW4358.97 g/mol
LogP33.12
Rot. Bonds43

About 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;3-(isocyanomethyl)piperidine;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane

7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;3-(isocyanomethyl)piperidine;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 157482284) has the molecular formula C224H298Cl3F3N46O21S7 and a molecular weight of 4358.97 g/mol. Its IUPAC name is 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;3-(isocyanomethyl)piperidine;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

Compound Name7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;3-(isocyanomethyl)piperidine;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane
PubChem CID157482284
Molecular FormulaC224H298Cl3F3N46O21S7
Molecular Weight4358.97 g/mol
Exact Mass4354.07
IUPAC Name7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;3-(isocyanomethyl)piperidine;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)CC1CC#N.C=CC(=O)OC(=O)C=C.CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3c2CCN(Cc2ccccc2)C3)CC1CC#N.CN1CCC[C@H]1CO.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCN(Cc1ccccc1)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCNC2.Cc1ccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCCC(CC#N)C4)C3)c2c1.Cc1ccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCN(C(=O)OC(C)(C)C)C(CC#N)C4)C3)c2c1.Cc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.Clc1nc(Cl)c2c(n1)CN(Cc1ccccc1)CC2.S.S.S.S.S.S.[C-]#[N+]CC1CCCNC1
InChIInChI=1S/C35H45N7O3.C33H39N7O2.C31H43N7O3.C31H38N6O.C25H31ClN6O2.C24H37N7O3.C14H13Cl2N3.C12H9F3O3S.C7H12N2.C6H13NO.C6H6O3.6H2S/c1-24-11-12-25-8-6-10-31(29(25)20-24)40-17-14-28-30(22-40)37-33(44-23-27-9-7-16-39(27)5)38-32(28)41-18-19-42(26(21-41)13-15-36)34(43)45-35(2,3)4;1-4-31(41)40-18-17-39(20-25(40)12-14-34)32-27-13-16-38(30-9-5-7-24-11-10-23(2)19-28(24)30)21-29(27)35-33(36-32)42-22-26-8-6-15-37(26)3;1-31(2,3)41-30(39)38-18-17-37(20-24(38)12-14-32)28-26-13-16-36(19-23-9-6-5-7-10-23)21-27(26)33-29(34-28)40-22-25-11-8-15-35(25)4;1-22-10-11-24-7-3-9-29(27(24)18-22)36-17-13-26-28(20-36)33-31(38-21-25-8-5-15-35(25)2)34-30(26)37-16-4-6-23(19-37)12-14-32;1-25(2,3)34-24(33)32-14-13-31(16-19(32)9-11-27)22-20-10-12-30(15-18-7-5-4-6-8-18)17-21(20)28-23(26)29-22;1-24(2,3)34-23(32)31-13-12-30(15-17(31)7-9-25)21-19-8-10-26-14-20(19)27-22(28-21)33-16-18-6-5-11-29(18)4;15-13-11-6-7-19(8-10-4-2-1-3-5-10)9-12(11)17-14(16)18-13;1-8-5-6-9-3-2-4-11(10(9)7-8)18-19(16,17)12(13,14)15;1-8-5-7-3-2-4-9-6-7;1-7-4-2-3-6(7)5-8;1-3-5(7)9-6(8)4-2;;;;;;/h6,8,10-12,20,26-27H,7,9,13-14,16-19,21-23H2,1-5H3;4-5,7,9-11,19,25-26H,1,6,8,12-13,15-18,20-22H2,2-3H3;5-7,9-10,24-25H,8,11-13,15-22H2,1-4H3;3,7,9-11,18,23,25H,4-6,8,12-13,15-17,19-21H2,1-2H3;4-8,19H,9-10,12-17H2,1-3H3;17-18,26H,5-8,10-16H2,1-4H3;1-5H,6-9H2;2-7H,1H3;7,9H,2-6H2;6,8H,2-5H2,1H3;3-4H,1-2H2;6*1H2/t26?,27-;25?,26-;24?,25-;23?,25-;;17?,18-;;;;6-;;;;;;;/m0000.0...0......./s1
InChIKeyBWHJOOHHBCWPHI-KCVSNJHVSA-N
XLogP33.12
TPSA701.53 Ų
H-Bond Donors3
H-Bond Acceptors61
Rotatable Bonds43
Heavy Atoms304
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004358.97
LogP ≤ 533.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1061

Analyze 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;3-(isocyanomethyl)piperidine;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane with MolForge

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What is the IUPAC name of 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;3-(isocyanomethyl)piperidine;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane?
The IUPAC name of 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;3-(isocyanomethyl)piperidine;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane (CID 157482284) is 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;3-(isocyanomethyl)piperidine;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane.
What is the SMILES notation for 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;3-(isocyanomethyl)piperidine;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane?
The canonical SMILES for 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;3-(isocyanomethyl)piperidine;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)CC1CC#N.C=CC(=O)OC(=O)C=C.CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3c2CCN(Cc2ccccc2)C3)CC1CC#N.CN1CCC[C@H]1CO.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCN(Cc1ccccc1)C2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C(CC#N)C3)n1)CCNC2.Cc1ccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCCC(CC#N)C4)C3)c2c1.Cc1ccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCN(C(=O)OC(C)(C)C)C(CC#N)C4)C3)c2c1.Cc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.Clc1nc(Cl)c2c(n1)CN(Cc1ccccc1)CC2.S.S.S.S.S.S.[C-]#[N+]CC1CCCNC1.
What is the InChIKey of 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;3-(isocyanomethyl)piperidine;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane?
The InChIKey is BWHJOOHHBCWPHI-KCVSNJHVSA-N. The full InChI is InChI=1S/C35H45N7O3.C33H39N7O2.C31H43N7O3.C31H38N6O.C25H31ClN6O2.C24H37N7O3.C14H13Cl2N3.C12H9F3O3S.C7H12N2.C6H13NO.C6H6O3.6H2S/c1-24-11-12-25-8-6-10-31(29(25)20-24)40-17-14-28-30(22-40)37-33(44-23-27-9-7-16-39(27)5)38-32(28)41-18-19-42(26(21-41)13-15-36)34(43)45-35(2,3)4;1-4-31(41)40-18-17-39(20-25(40)12-14-34)32-27-13-16-38(30-9-5-7-24-11-10-23(2)19-28(24)30)21-29(27)35-33(36-32)42-22-26-8-6-15-37(26)3;1-31(2,3)41-30(39)38-18-17-37(20-24(38)12-14-32)28-26-13-16-36(19-23-9-6-5-7-10-23)21-27(26)33-29(34-28)40-22-25-11-8-15-35(25)4;1-22-10-11-24-7-3-9-29(27(24)18-22)36-17-13-26-28(20-36)33-31(38-21-25-8-5-15-35(25)2)34-30(26)37-16-4-6-23(19-37)12-14-32;1-25(2,3)34-24(33)32-14-13-31(16-19(32)9-11-27)22-20-10-12-30(15-18-7-5-4-6-8-18)17-21(20)28-23(26)29-22;1-24(2,3)34-23(32)31-13-12-30(15-17(31)7-9-25)21-19-8-10-26-14-20(19)27-22(28-21)33-16-18-6-5-11-29(18)4;15-13-11-6-7-19(8-10-4-2-1-3-5-10)9-12(11)17-14(16)18-13;1-8-5-6-9-3-2-4-11(10(9)7-8)18-19(16,17)12(13,14)15;1-8-5-7-3-2-4-9-6-7;1-7-4-2-3-6(7)5-8;1-3-5(7)9-6(8)4-2;;;;;;/h6,8,10-12,20,26-27H,7,9,13-14,16-19,21-23H2,1-5H3;4-5,7,9-11,19,25-26H,1,6,8,12-13,15-18,20-22H2,2-3H3;5-7,9-10,24-25H,8,11-13,15-22H2,1-4H3;3,7,9-11,18,23,25H,4-6,8,12-13,15-17,19-21H2,1-2H3;4-8,19H,9-10,12-17H2,1-3H3;17-18,26H,5-8,10-16H2,1-4H3;1-5H,6-9H2;2-7H,1H3;7,9H,2-6H2;6,8H,2-5H2,1H3;3-4H,1-2H2;6*1H2/t26?,27-;25?,26-;24?,25-;23?,25-;;17?,18-;;;;6-;;;;;;;/m0000.0...0......./s1.
What are the key properties of 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;3-(isocyanomethyl)piperidine;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane?
7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;3-(isocyanomethyl)piperidine;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 4358.97 g/mol, XLogP of 33.12, 43 rotatable bonds, 3 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;3-(isocyanomethyl)piperidine;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 157482284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).