2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-(2-amino-2-oxoethyl)amino]methyl]-2-amino-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;2-[(4-acetyl-3-methylphenyl)methyl-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;4-[[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]methyl]-2-methylbenzoic acid;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1-hydroxyethenyl)-3-methylphenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;methane

C182H195F7N40O22 — CID 159035216

IUPAC2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-(2-amino-2-oxoethyl)amino]methyl]-2-amino-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;2-[(4-acetyl-3-methylphenyl)methyl-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;4-[[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]methyl]-2-methylbenzoic acid;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1-hydroxyethenyl)-3-methylphenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;methane
SMILESC.C=C(O)c1ccc(C/N=C(\N)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)cc1C.CC(=O)c1ccc(CN(CC(=O)O)Cc2cc(C(=O)NCc3ccc(F)c(C)c3)nc(N)n2)cc1C.CC(=O)c1ccc([C@H](C)N(CC(=O)O)Cc2cc(C(=O)NCc3ccc(F)c(C)c3)nc(N)n2)cc1C.CC(=O)c1ccc2c(c1C)CCC2N(CC(=O)O)Cc1cc(C(=O)NCc2ccc(F)c(C)c2)nc(N)n1.CC(=O)c1ccc2c(c1C)CCC2N(CC(N)=O)Cc1cc(C(=O)NCc2ccc(F)c(C)c2)nc(N)n1.Cc1cc(CNC(=O)c2cc(/C(N)=N/Cc3ccc(-c4ncn[nH]4)cc3)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(CN(CC(N)=O)Cc3ccc(C(=O)O)c(C)c3)nc(N)n2)ccc1F
InChIInChI=1S/C28H31FN6O3.C28H30FN5O4.C27H30FN5O4.C26H28FN5O4.C25H27FN6O4.C24H24FN5O2.C23H21FN8O.CH4/c1-15-10-18(4-8-23(15)29)12-32-27(38)24-11-19(33-28(31)34-24)13-35(14-26(30)37)25-9-7-21-16(2)20(17(3)36)5-6-22(21)25;1-15-10-18(4-8-23(15)29)12-31-27(38)24-11-19(32-28(30)33-24)13-34(14-26(36)37)25-9-7-21-16(2)20(17(3)35)5-6-22(21)25;1-15-10-20(6-7-22(15)18(4)34)17(3)33(14-25(35)36)13-21-11-24(32-27(29)31-21)26(37)30-12-19-5-8-23(28)16(2)9-19;1-15-8-19(4-6-21(15)17(3)33)12-32(14-24(34)35)13-20-10-23(31-26(28)30-20)25(36)29-11-18-5-7-22(27)16(2)9-18;1-14-7-17(3-5-19(14)24(35)36)11-32(13-22(27)33)12-18-9-21(31-25(28)30-18)23(34)29-10-16-4-6-20(26)15(2)8-16;1-14-8-17(4-6-19(14)16(3)31)11-27-23(26)21-10-22(30-13-29-21)24(32)28-12-18-5-7-20(25)15(2)9-18;1-14-8-16(4-7-18(14)24)11-27-23(33)20-9-19(28-12-29-20)21(25)26-10-15-2-5-17(6-3-15)22-30-13-31-32-22;/h4-6,8,10-11,25H,7,9,12-14H2,1-3H3,(H2,30,37)(H,32,38)(H2,31,33,34);4-6,8,10-11,25H,7,9,12-14H2,1-3H3,(H,31,38)(H,36,37)(H2,30,32,33);5-11,17H,12-14H2,1-4H3,(H,30,37)(H,35,36)(H2,29,31,32);4-10H,11-14H2,1-3H3,(H,29,36)(H,34,35)(H2,28,30,31);3-9H,10-13H2,1-2H3,(H2,27,33)(H,29,34)(H,35,36)(H2,28,30,31);4-10,13,31H,3,11-12H2,1-2H3,(H2,26,27)(H,28,32);2-9,12-13H,10-11H2,1H3,(H2,25,26)(H,27,33)(H,30,31,32);1H4/t;;17-;;;;;/m..0...../s1
InChIKeyJVJKAXZPKAYUEG-OTWBJDLDSA-N
MW3427.81 g/mol
LogP21.78
Rot. Bonds62

About 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-(2-amino-2-oxoethyl)amino]methyl]-2-amino-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;2-[(4-acetyl-3-methylphenyl)methyl-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;4-[[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]methyl]-2-methylbenzoic acid;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1-hydroxyethenyl)-3-methylphenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;methane

2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-(2-amino-2-oxoethyl)amino]methyl]-2-amino-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;2-[(4-acetyl-3-methylphenyl)methyl-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;4-[[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]methyl]-2-methylbenzoic acid;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1-hydroxyethenyl)-3-methylphenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;methane (PubChem CID 159035216) has the molecular formula C182H195F7N40O22 and a molecular weight of 3427.81 g/mol. Its IUPAC name is 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-(2-amino-2-oxoethyl)amino]methyl]-2-amino-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;2-[(4-acetyl-3-methylphenyl)methyl-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;4-[[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]methyl]-2-methylbenzoic acid;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1-hydroxyethenyl)-3-methylphenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;methane.

Molecular Properties

Compound Name2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-(2-amino-2-oxoethyl)amino]methyl]-2-amino-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;2-[(4-acetyl-3-methylphenyl)methyl-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;4-[[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]methyl]-2-methylbenzoic acid;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1-hydroxyethenyl)-3-methylphenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;methane
PubChem CID159035216
Molecular FormulaC182H195F7N40O22
Molecular Weight3427.81 g/mol
Exact Mass3425.53
IUPAC Name2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-(2-amino-2-oxoethyl)amino]methyl]-2-amino-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;2-[(4-acetyl-3-methylphenyl)methyl-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;4-[[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]methyl]-2-methylbenzoic acid;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1-hydroxyethenyl)-3-methylphenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;methane
SMILESC.C=C(O)c1ccc(C/N=C(\N)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)cc1C.CC(=O)c1ccc(CN(CC(=O)O)Cc2cc(C(=O)NCc3ccc(F)c(C)c3)nc(N)n2)cc1C.CC(=O)c1ccc([C@H](C)N(CC(=O)O)Cc2cc(C(=O)NCc3ccc(F)c(C)c3)nc(N)n2)cc1C.CC(=O)c1ccc2c(c1C)CCC2N(CC(=O)O)Cc1cc(C(=O)NCc2ccc(F)c(C)c2)nc(N)n1.CC(=O)c1ccc2c(c1C)CCC2N(CC(N)=O)Cc1cc(C(=O)NCc2ccc(F)c(C)c2)nc(N)n1.Cc1cc(CNC(=O)c2cc(/C(N)=N/Cc3ccc(-c4ncn[nH]4)cc3)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(CN(CC(N)=O)Cc3ccc(C(=O)O)c(C)c3)nc(N)n2)ccc1F
InChIInChI=1S/C28H31FN6O3.C28H30FN5O4.C27H30FN5O4.C26H28FN5O4.C25H27FN6O4.C24H24FN5O2.C23H21FN8O.CH4/c1-15-10-18(4-8-23(15)29)12-32-27(38)24-11-19(33-28(31)34-24)13-35(14-26(30)37)25-9-7-21-16(2)20(17(3)36)5-6-22(21)25;1-15-10-18(4-8-23(15)29)12-31-27(38)24-11-19(32-28(30)33-24)13-34(14-26(36)37)25-9-7-21-16(2)20(17(3)35)5-6-22(21)25;1-15-10-20(6-7-22(15)18(4)34)17(3)33(14-25(35)36)13-21-11-24(32-27(29)31-21)26(37)30-12-19-5-8-23(28)16(2)9-19;1-15-8-19(4-6-21(15)17(3)33)12-32(14-24(34)35)13-20-10-23(31-26(28)30-20)25(36)29-11-18-5-7-22(27)16(2)9-18;1-14-7-17(3-5-19(14)24(35)36)11-32(13-22(27)33)12-18-9-21(31-25(28)30-18)23(34)29-10-16-4-6-20(26)15(2)8-16;1-14-8-17(4-6-19(14)16(3)31)11-27-23(26)21-10-22(30-13-29-21)24(32)28-12-18-5-7-20(25)15(2)9-18;1-14-8-16(4-7-18(14)24)11-27-23(33)20-9-19(28-12-29-20)21(25)26-10-15-2-5-17(6-3-15)22-30-13-31-32-22;/h4-6,8,10-11,25H,7,9,12-14H2,1-3H3,(H2,30,37)(H,32,38)(H2,31,33,34);4-6,8,10-11,25H,7,9,12-14H2,1-3H3,(H,31,38)(H,36,37)(H2,30,32,33);5-11,17H,12-14H2,1-4H3,(H,30,37)(H,35,36)(H2,29,31,32);4-10H,11-14H2,1-3H3,(H,29,36)(H,34,35)(H2,28,30,31);3-9H,10-13H2,1-2H3,(H2,27,33)(H,29,34)(H,35,36)(H2,28,30,31);4-10,13,31H,3,11-12H2,1-2H3,(H2,26,27)(H,28,32);2-9,12-13H,10-11H2,1H3,(H2,25,26)(H,27,33)(H,30,31,32);1H4/t;;17-;;;;;/m..0...../s1
InChIKeyJVJKAXZPKAYUEG-OTWBJDLDSA-N
XLogP21.78
TPSA972.68 Ų
H-Bond Donors22
H-Bond Acceptors46
Rotatable Bonds62
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003427.81
LogP ≤ 521.78
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-(2-amino-2-oxoethyl)amino]methyl]-2-amino-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;2-[(4-acetyl-3-methylphenyl)methyl-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;4-[[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]methyl]-2-methylbenzoic acid;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1-hydroxyethenyl)-3-methylphenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-(2-amino-2-oxoethyl)amino]methyl]-2-amino-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;2-[(4-acetyl-3-methylphenyl)methyl-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;4-[[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]methyl]-2-methylbenzoic acid;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1-hydroxyethenyl)-3-methylphenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;methane?
The IUPAC name of 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-(2-amino-2-oxoethyl)amino]methyl]-2-amino-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;2-[(4-acetyl-3-methylphenyl)methyl-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;4-[[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]methyl]-2-methylbenzoic acid;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1-hydroxyethenyl)-3-methylphenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;methane (CID 159035216) is 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-(2-amino-2-oxoethyl)amino]methyl]-2-amino-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;2-[(4-acetyl-3-methylphenyl)methyl-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;4-[[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]methyl]-2-methylbenzoic acid;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1-hydroxyethenyl)-3-methylphenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;methane.
What is the SMILES notation for 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-(2-amino-2-oxoethyl)amino]methyl]-2-amino-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;2-[(4-acetyl-3-methylphenyl)methyl-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;4-[[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]methyl]-2-methylbenzoic acid;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1-hydroxyethenyl)-3-methylphenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;methane?
The canonical SMILES for 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-(2-amino-2-oxoethyl)amino]methyl]-2-amino-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;2-[(4-acetyl-3-methylphenyl)methyl-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;4-[[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]methyl]-2-methylbenzoic acid;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1-hydroxyethenyl)-3-methylphenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;methane is C.C=C(O)c1ccc(C/N=C(\N)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)cc1C.CC(=O)c1ccc(CN(CC(=O)O)Cc2cc(C(=O)NCc3ccc(F)c(C)c3)nc(N)n2)cc1C.CC(=O)c1ccc([C@H](C)N(CC(=O)O)Cc2cc(C(=O)NCc3ccc(F)c(C)c3)nc(N)n2)cc1C.CC(=O)c1ccc2c(c1C)CCC2N(CC(=O)O)Cc1cc(C(=O)NCc2ccc(F)c(C)c2)nc(N)n1.CC(=O)c1ccc2c(c1C)CCC2N(CC(N)=O)Cc1cc(C(=O)NCc2ccc(F)c(C)c2)nc(N)n1.Cc1cc(CNC(=O)c2cc(/C(N)=N/Cc3ccc(-c4ncn[nH]4)cc3)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(CN(CC(N)=O)Cc3ccc(C(=O)O)c(C)c3)nc(N)n2)ccc1F.
What is the InChIKey of 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-(2-amino-2-oxoethyl)amino]methyl]-2-amino-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;2-[(4-acetyl-3-methylphenyl)methyl-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;4-[[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]methyl]-2-methylbenzoic acid;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1-hydroxyethenyl)-3-methylphenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;methane?
The InChIKey is JVJKAXZPKAYUEG-OTWBJDLDSA-N. The full InChI is InChI=1S/C28H31FN6O3.C28H30FN5O4.C27H30FN5O4.C26H28FN5O4.C25H27FN6O4.C24H24FN5O2.C23H21FN8O.CH4/c1-15-10-18(4-8-23(15)29)12-32-27(38)24-11-19(33-28(31)34-24)13-35(14-26(30)37)25-9-7-21-16(2)20(17(3)36)5-6-22(21)25;1-15-10-18(4-8-23(15)29)12-31-27(38)24-11-19(32-28(30)33-24)13-34(14-26(36)37)25-9-7-21-16(2)20(17(3)35)5-6-22(21)25;1-15-10-20(6-7-22(15)18(4)34)17(3)33(14-25(35)36)13-21-11-24(32-27(29)31-21)26(37)30-12-19-5-8-23(28)16(2)9-19;1-15-8-19(4-6-21(15)17(3)33)12-32(14-24(34)35)13-20-10-23(31-26(28)30-20)25(36)29-11-18-5-7-22(27)16(2)9-18;1-14-7-17(3-5-19(14)24(35)36)11-32(13-22(27)33)12-18-9-21(31-25(28)30-18)23(34)29-10-16-4-6-20(26)15(2)8-16;1-14-8-17(4-6-19(14)16(3)31)11-27-23(26)21-10-22(30-13-29-21)24(32)28-12-18-5-7-20(25)15(2)9-18;1-14-8-16(4-7-18(14)24)11-27-23(33)20-9-19(28-12-29-20)21(25)26-10-15-2-5-17(6-3-15)22-30-13-31-32-22;/h4-6,8,10-11,25H,7,9,12-14H2,1-3H3,(H2,30,37)(H,32,38)(H2,31,33,34);4-6,8,10-11,25H,7,9,12-14H2,1-3H3,(H,31,38)(H,36,37)(H2,30,32,33);5-11,17H,12-14H2,1-4H3,(H,30,37)(H,35,36)(H2,29,31,32);4-10H,11-14H2,1-3H3,(H,29,36)(H,34,35)(H2,28,30,31);3-9H,10-13H2,1-2H3,(H2,27,33)(H,29,34)(H,35,36)(H2,28,30,31);4-10,13,31H,3,11-12H2,1-2H3,(H2,26,27)(H,28,32);2-9,12-13H,10-11H2,1H3,(H2,25,26)(H,27,33)(H,30,31,32);1H4/t;;17-;;;;;/m..0...../s1.
What are the key properties of 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-(2-amino-2-oxoethyl)amino]methyl]-2-amino-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;2-[(4-acetyl-3-methylphenyl)methyl-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;4-[[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]methyl]-2-methylbenzoic acid;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1-hydroxyethenyl)-3-methylphenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;methane?
2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-(2-amino-2-oxoethyl)amino]methyl]-2-amino-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;2-[(4-acetyl-3-methylphenyl)methyl-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;4-[[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]methyl]-2-methylbenzoic acid;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1-hydroxyethenyl)-3-methylphenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;methane has a molecular weight of 3427.81 g/mol, XLogP of 21.78, 62 rotatable bonds, 22 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;6-[[(5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl)-(2-amino-2-oxoethyl)amino]methyl]-2-amino-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4-carboxamide;2-[[(1S)-1-(4-acetyl-3-methylphenyl)ethyl]-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;2-[(4-acetyl-3-methylphenyl)methyl-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl]amino]acetic acid;4-[[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidin-4-yl]methyl-(2-amino-2-oxoethyl)amino]methyl]-2-methylbenzoic acid;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1-hydroxyethenyl)-3-methylphenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;N-[(4-fluoro-3-methylphenyl)methyl]-6-[N'-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]carbamimidoyl]pyrimidine-4-carboxamide;methane is sourced from PubChem (CID 159035216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).