(2S)-2-aminobutanenitrile;benzyl 4-[4-[[4-[4-[(3R)-3-cyanopentanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

C93H112N22O9 — CID 167630317

IUPAC(2S)-2-aminobutanenitrile;benzyl 4-[4-[[4-[4-[(3R)-3-cyanopentanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESC.C.CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)OCc5ccccc5)CC4)c3)ncc2C)cc1.CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.CC[C@H](N)C#N.CO.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C33H35N7O3.C28H28N6O4.C25H29N7O.C4H8N2.CH4O.2CH4/c1-3-24(18-34)17-30(41)26-9-11-27(12-10-26)31-23(2)19-35-32(38-31)37-28-20-36-40(21-28)29-13-15-39(16-14-29)33(42)43-22-25-7-5-4-6-8-25;1-19-15-29-27(32-25(19)21-7-9-22(10-8-21)26(35)36)31-23-16-30-34(17-23)24-11-13-33(14-12-24)28(37)38-18-20-5-3-2-4-6-20;1-3-18(13-26)12-23(33)19-4-6-20(7-5-19)24-17(2)14-28-25(31-24)30-21-15-29-32(16-21)22-8-10-27-11-9-22;1-2-4(6)3-5;1-2;;/h4-12,19-21,24,29H,3,13-17,22H2,1-2H3,(H,35,37,38);2-10,15-17,24H,11-14,18H2,1H3,(H,35,36)(H,29,31,32);4-7,14-16,18,22,27H,3,8-12H2,1-2H3,(H,28,30,31);4H,2,6H2,1H3;2H,1H3;2*1H4/t24-;;18-;4-;;;/m1.10.../s1
InChIKeyNRRWAGFICDRRFG-DNIKNMIDSA-N
MW1682.06 g/mol
LogP17.12
Rot. Bonds26

About (2S)-2-aminobutanenitrile;benzyl 4-[4-[[4-[4-[(3R)-3-cyanopentanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid

(2S)-2-aminobutanenitrile;benzyl 4-[4-[[4-[4-[(3R)-3-cyanopentanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (PubChem CID 167630317) has the molecular formula C93H112N22O9 and a molecular weight of 1682.06 g/mol. Its IUPAC name is (2S)-2-aminobutanenitrile;benzyl 4-[4-[[4-[4-[(3R)-3-cyanopentanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name(2S)-2-aminobutanenitrile;benzyl 4-[4-[[4-[4-[(3R)-3-cyanopentanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
PubChem CID167630317
Molecular FormulaC93H112N22O9
Molecular Weight1682.06 g/mol
Exact Mass1680.90
IUPAC Name(2S)-2-aminobutanenitrile;benzyl 4-[4-[[4-[4-[(3R)-3-cyanopentanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
SMILESC.C.CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)OCc5ccccc5)CC4)c3)ncc2C)cc1.CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.CC[C@H](N)C#N.CO.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C33H35N7O3.C28H28N6O4.C25H29N7O.C4H8N2.CH4O.2CH4/c1-3-24(18-34)17-30(41)26-9-11-27(12-10-26)31-23(2)19-35-32(38-31)37-28-20-36-40(21-28)29-13-15-39(16-14-29)33(42)43-22-25-7-5-4-6-8-25;1-19-15-29-27(32-25(19)21-7-9-22(10-8-21)26(35)36)31-23-16-30-34(17-23)24-11-13-33(14-12-24)28(37)38-18-20-5-3-2-4-6-20;1-3-18(13-26)12-23(33)19-4-6-20(7-5-19)24-17(2)14-28-25(31-24)30-21-15-29-32(16-21)22-8-10-27-11-9-22;1-2-4(6)3-5;1-2;;/h4-12,19-21,24,29H,3,13-17,22H2,1-2H3,(H,35,37,38);2-10,15-17,24H,11-14,18H2,1H3,(H,35,36)(H,29,31,32);4-7,14-16,18,22,27H,3,8-12H2,1-2H3,(H,28,30,31);4H,2,6H2,1H3;2H,1H3;2*1H4/t24-;;18-;4-;;;/m1.10.../s1
InChIKeyNRRWAGFICDRRFG-DNIKNMIDSA-N
XLogP17.12
TPSA427.06 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001682.06
LogP ≤ 517.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Analyze (2S)-2-aminobutanenitrile;benzyl 4-[4-[[4-[4-[(3R)-3-cyanopentanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid with MolForge

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Related Compounds

N-[2-[[[4-[4-[(cyanomethylamino)-hydroxymethyl]phenyl]-5-methylpyrimidin-2-yl]-[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]methyl-methylamino]ethyl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 154930999
1-N-methyl-3-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,3-dicarboxamide;methyl 3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoate;3-[[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]carbamoyl]benzoic acid
CID 158144490
4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 159864807
4-methoxycarbonylbenzoic acid;4-(methylcarbamoyl)benzoic acid;methyl 4-(methylcarbamoyl)benzoate;1-N-methyl-4-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]benzene-1,4-dicarboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
CID 160571192
4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide;2,2,2-trifluoroethanamine
CID 167531775
lithium;(2S)-2-aminobutanenitrile;(2R)-2-ethyl-4-[4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
CID 167560176
Lithium;2-aminoacetonitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[4-[5-methyl-2-[[1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;1-(1,1,1-trifluoropropan-2-yl)pyrazol-4-amine;hydroxide;hydrate;hydrochloride
CID 167584219
ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;oxan-4-yl methanesulfonate;(2S)-1,1,1-trifluoropropan-2-amine;hydrochloride
CID 167620126
Tert-butyl 4-[4-[[4-(4-methoxycarbonylphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[2-(4-methoxycarbonylphenyl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;cyclopropanecarbonyl chloride;ethyl acetate;methyl 4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydrochloride
CID 167622521
lithium;4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;methane;methyl 4-[2-[[1-(4-cyanocyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;4-methylcyclohexane-1-carbonitrile;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate
CID 167623329
lithium;tert-butyl 4-aminopyrazole-1-carboxylate;4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-dimethylbutanenitrile;methyl 4-(2-chloro-5-methylpyrimidin-4-yl)benzoate;methyl 4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;2,2,2-trifluoroethanamine;hydroxide;hydrate
CID 167636695
lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide;deuterio(fluoro)methane;4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid;2,2-difluorocyclopropane-1-carboxylic acid;methane;methyl 4-[2-[[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride
CID 167643981

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanenitrile;benzyl 4-[4-[[4-[4-[(3R)-3-cyanopentanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of (2S)-2-aminobutanenitrile;benzyl 4-[4-[[4-[4-[(3R)-3-cyanopentanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid (CID 167630317) is (2S)-2-aminobutanenitrile;benzyl 4-[4-[[4-[4-[(3R)-3-cyanopentanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for (2S)-2-aminobutanenitrile;benzyl 4-[4-[[4-[4-[(3R)-3-cyanopentanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for (2S)-2-aminobutanenitrile;benzyl 4-[4-[[4-[4-[(3R)-3-cyanopentanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is C.C.CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CCN(C(=O)OCc5ccccc5)CC4)c3)ncc2C)cc1.CC[C@@H](C#N)CC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C)cc1.CC[C@H](N)C#N.CO.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of (2S)-2-aminobutanenitrile;benzyl 4-[4-[[4-[4-[(3R)-3-cyanopentanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is NRRWAGFICDRRFG-DNIKNMIDSA-N. The full InChI is InChI=1S/C33H35N7O3.C28H28N6O4.C25H29N7O.C4H8N2.CH4O.2CH4/c1-3-24(18-34)17-30(41)26-9-11-27(12-10-26)31-23(2)19-35-32(38-31)37-28-20-36-40(21-28)29-13-15-39(16-14-29)33(42)43-22-25-7-5-4-6-8-25;1-19-15-29-27(32-25(19)21-7-9-22(10-8-21)26(35)36)31-23-16-30-34(17-23)24-11-13-33(14-12-24)28(37)38-18-20-5-3-2-4-6-20;1-3-18(13-26)12-23(33)19-4-6-20(7-5-19)24-17(2)14-28-25(31-24)30-21-15-29-32(16-21)22-8-10-27-11-9-22;1-2-4(6)3-5;1-2;;/h4-12,19-21,24,29H,3,13-17,22H2,1-2H3,(H,35,37,38);2-10,15-17,24H,11-14,18H2,1H3,(H,35,36)(H,29,31,32);4-7,14-16,18,22,27H,3,8-12H2,1-2H3,(H,28,30,31);4H,2,6H2,1H3;2H,1H3;2*1H4/t24-;;18-;4-;;;/m1.10.../s1.
What are the key properties of (2S)-2-aminobutanenitrile;benzyl 4-[4-[[4-[4-[(3R)-3-cyanopentanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid?
(2S)-2-aminobutanenitrile;benzyl 4-[4-[[4-[4-[(3R)-3-cyanopentanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 1682.06 g/mol, XLogP of 17.12, 26 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanenitrile;benzyl 4-[4-[[4-[4-[(3R)-3-cyanopentanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 167630317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).