tert-butyl 2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-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-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane

C141H182F3N27O19S5 — CID 161378849

IUPACtert-butyl 2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-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-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane
SMILESC=CC(=O)OC(=O)C=C.COc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.S.S.S.S.[C-]#[N+]CC1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(OC)cc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(OC)cc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(OC)cc24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H45N7O4.C33H39N7O3.C31H38N6O2.C24H37N7O3.C12H9F3O4S.C6H6O3.4H2S/c1-35(2,3)46-34(43)42-18-17-41(21-26(42)20-36-4)32-28-14-16-40(31-11-7-9-24-12-13-27(44-6)19-29(24)31)22-30(28)37-33(38-32)45-23-25-10-8-15-39(25)5;1-5-31(41)40-17-16-39(20-25(40)19-34-2)32-27-13-15-38(30-10-6-8-23-11-12-26(42-4)18-28(23)30)21-29(27)35-33(36-32)43-22-24-9-7-14-37(24)3;1-32-18-22-7-5-15-37(19-22)30-26-13-16-36(29-10-4-8-23-11-12-25(38-3)17-27(23)29)20-28(26)33-31(34-30)39-21-24-9-6-14-35(24)2;1-24(2,3)34-23(32)31-12-11-30(15-18(31)13-25-4)21-19-8-9-26-14-20(19)27-22(28-21)33-16-17-7-6-10-29(17)5;1-18-9-6-5-8-3-2-4-11(10(8)7-9)19-20(16,17)12(13,14)15;1-3-5(7)9-6(8)4-2;;;;/h7,9,11-13,19,25-26H,8,10,14-18,20-23H2,1-3,5-6H3;5-6,8,10-12,18,24-25H,1,7,9,13-17,19-22H2,3-4H3;4,8,10-12,17,22,24H,5-7,9,13-16,18-21H2,2-3H3;17-18,26H,6-16H2,1-3,5H3;2-7H,1H3;3-4H,1-2H2;4*1H2/t25-,26?;24-,25?;22?,24-;17-,18?;;;;;;/m0000....../s1
InChIKeyVRLGYJCRBBGSEZ-CXYFCNJHSA-N
MW2776.51 g/mol
LogP19.52
Rot. Bonds32

About tert-butyl 2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-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-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane

tert-butyl 2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-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-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 161378849) has the molecular formula C141H182F3N27O19S5 and a molecular weight of 2776.51 g/mol. Its IUPAC name is tert-butyl 2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-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-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

Compound Nametert-butyl 2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-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-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane
PubChem CID161378849
Molecular FormulaC141H182F3N27O19S5
Molecular Weight2776.51 g/mol
Exact Mass2774.27
IUPAC Nametert-butyl 2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-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-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane
SMILESC=CC(=O)OC(=O)C=C.COc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.S.S.S.S.[C-]#[N+]CC1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(OC)cc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(OC)cc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(OC)cc24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C35H45N7O4.C33H39N7O3.C31H38N6O2.C24H37N7O3.C12H9F3O4S.C6H6O3.4H2S/c1-35(2,3)46-34(43)42-18-17-41(21-26(42)20-36-4)32-28-14-16-40(31-11-7-9-24-12-13-27(44-6)19-29(24)31)22-30(28)37-33(38-32)45-23-25-10-8-15-39(25)5;1-5-31(41)40-17-16-39(20-25(40)19-34-2)32-27-13-15-38(30-10-6-8-23-11-12-26(42-4)18-28(23)30)21-29(27)35-33(36-32)43-22-24-9-7-14-37(24)3;1-32-18-22-7-5-15-37(19-22)30-26-13-16-36(29-10-4-8-23-11-12-25(38-3)17-27(23)29)20-28(26)33-31(34-30)39-21-24-9-6-14-35(24)2;1-24(2,3)34-23(32)31-12-11-30(15-18(31)13-25-4)21-19-8-9-26-14-20(19)27-22(28-21)33-16-17-7-6-10-29(17)5;1-18-9-6-5-8-3-2-4-11(10(8)7-9)19-20(16,17)12(13,14)15;1-3-5(7)9-6(8)4-2;;;;/h7,9,11-13,19,25-26H,8,10,14-18,20-23H2,1-3,5-6H3;5-6,8,10-12,18,24-25H,1,7,9,13-17,19-22H2,3-4H3;4,8,10-12,17,22,24H,5-7,9,13-16,18-21H2,2-3H3;17-18,26H,6-16H2,1-3,5H3;2-7H,1H3;3-4H,1-2H2;4*1H2/t25-,26?;24-,25?;22?,24-;17-,18?;;;;;;/m0000....../s1
InChIKeyVRLGYJCRBBGSEZ-CXYFCNJHSA-N
XLogP19.52
TPSA408.20 Ų
H-Bond Donors1
H-Bond Acceptors39
Rotatable Bonds32
Heavy Atoms195
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002776.51
LogP ≤ 519.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-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-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-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-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?
The IUPAC name of tert-butyl 2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-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-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane (CID 161378849) is tert-butyl 2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-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-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane.
What is the SMILES notation for tert-butyl 2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-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-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?
The canonical SMILES for tert-butyl 2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-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-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)OC(=O)C=C.COc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.S.S.S.S.[C-]#[N+]CC1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(OC)cc24)C3)C1.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(OC)cc24)C3)CCN1C(=O)C=C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(OC)cc24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCNC3)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-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-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?
The InChIKey is VRLGYJCRBBGSEZ-CXYFCNJHSA-N. The full InChI is InChI=1S/C35H45N7O4.C33H39N7O3.C31H38N6O2.C24H37N7O3.C12H9F3O4S.C6H6O3.4H2S/c1-35(2,3)46-34(43)42-18-17-41(21-26(42)20-36-4)32-28-14-16-40(31-11-7-9-24-12-13-27(44-6)19-29(24)31)22-30(28)37-33(38-32)45-23-25-10-8-15-39(25)5;1-5-31(41)40-17-16-39(20-25(40)19-34-2)32-27-13-15-38(30-10-6-8-23-11-12-26(42-4)18-28(23)30)21-29(27)35-33(36-32)43-22-24-9-7-14-37(24)3;1-32-18-22-7-5-15-37(19-22)30-26-13-16-36(29-10-4-8-23-11-12-25(38-3)17-27(23)29)20-28(26)33-31(34-30)39-21-24-9-6-14-35(24)2;1-24(2,3)34-23(32)31-12-11-30(15-18(31)13-25-4)21-19-8-9-26-14-20(19)27-22(28-21)33-16-17-7-6-10-29(17)5;1-18-9-6-5-8-3-2-4-11(10(8)7-9)19-20(16,17)12(13,14)15;1-3-5(7)9-6(8)4-2;;;;/h7,9,11-13,19,25-26H,8,10,14-18,20-23H2,1-3,5-6H3;5-6,8,10-12,18,24-25H,1,7,9,13-17,19-22H2,3-4H3;4,8,10-12,17,22,24H,5-7,9,13-16,18-21H2,2-3H3;17-18,26H,6-16H2,1-3,5H3;2-7H,1H3;3-4H,1-2H2;4*1H2/t25-,26?;24-,25?;22?,24-;17-,18?;;;;;;/m0000....../s1.
What are the key properties of tert-butyl 2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-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-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?
tert-butyl 2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-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-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 2776.51 g/mol, XLogP of 19.52, 32 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-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-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;1-[2-(isocyanomethyl)-4-[7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[3-(isocyanomethyl)piperidin-1-yl]-7-(7-methoxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;(7-methoxynaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 161378849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).