6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C154H164N38O11S3 — CID 159128288

About 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 159128288) has the molecular formula C154H164N38O11S3 and a molecular weight of 2819.46 g/mol. Its IUPAC name is 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 159128288
• Molecular Formula: C154H164N38O11S3
• Molecular Weight: 2819.46 g/mol
• Exact Mass: 2817.26
• IUPAC Name: 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ncn(-c3ccoc3)c2C)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc21.Cc1cc(-c2cnco2)ccc1-c1cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n(C(C)C)c1=O.Cc1cc(-c2cocn2)cnc1-c1cc2cnc(Nc3ccc(NC4CCN(C)C4)cc3)nc2n(CC2CC2)c1=O.Cc1cc(Nc2ncc3cc(-c4nc(C5=CCC=C5)cn4C)c(=O)n(C4CCN(S(C)(=O)=O)CC4)c3n2)ccc1N1CCNCC1.Cc1ccc(-c2nc(-c3cc4cnc(Nc5ccc(C6=CCNCC6)cc5)nc4n(C4CCOC4)c3=O)c(C)s2)s1
• InChI: InChI=1S/C33H39N9O3S.C31H32N8O2.C31H33N7O2.C31H30N6O2S2.C28H30N8O2/c1-22-18-25(8-9-29(22)40-16-12-34-13-17-40)36-33-35-20-24-19-27(31-37-28(21-39(31)2)23-6-4-5-7-23)32(43)42(30(24)38-33)26-10-14-41(15-11-26)46(3,44)45;1-19-11-21(27-17-41-18-34-27)13-32-28(19)26-12-22-14-33-31(37-29(22)39(30(26)40)15-20-3-4-20)36-24-7-5-23(6-8-24)35-25-9-10-38(2)16-25;1-19(2)38-29-22(15-27(30(38)39)26-9-4-21(14-20(26)3)28-17-33-18-40-28)16-34-31(37-29)36-24-7-5-23(6-8-24)35-25-10-12-32-13-11-25;1-18-3-8-26(40-18)29-35-27(19(2)41-29)25-15-22-16-33-31(36-28(22)37(30(25)38)24-11-14-39-17-24)34-23-6-4-20(5-7-23)21-9-12-32-13-10-21;1-3-35-26-19(13-24(27(35)37)25-18(2)36(17-31-25)23-10-12-38-16-23)14-30-28(34-26)33-21-8-6-20(7-9-21)32-22-5-4-11-29-15-22/h4,6-9,18-21,26,34H,5,10-17H2,1-3H3,(H,35,36,38);5-8,11-14,17-18,20,25,35H,3-4,9-10,15-16H2,1-2H3,(H,33,36,37);4-9,14-19,25,32,35H,10-13H2,1-3H3,(H,34,36,37);3-9,15-16,24,32H,10-14,17H2,1-2H3,(H,33,34,36);6-10,12-14,16-17,22,29,32H,3-5,11,15H2,1-2H3,(H,30,33,34)
• InChIKey: KGOANHXNCAWHBY-UHFFFAOYSA-N
• XLogP: 25.41
• TPSA: 562.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 50
• Rotatable Bonds: 35
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2819.46
LogP ≤ 5	25.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 159128288) is 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ncn(-c3ccoc3)c2C)cc2cnc(Nc3ccc(NC4CCCNC4)cc3)nc21.Cc1cc(-c2cnco2)ccc1-c1cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n(C(C)C)c1=O.Cc1cc(-c2cocn2)cnc1-c1cc2cnc(Nc3ccc(NC4CCN(C)C4)cc3)nc2n(CC2CC2)c1=O.Cc1cc(Nc2ncc3cc(-c4nc(C5=CCC=C5)cn4C)c(=O)n(C4CCN(S(C)(=O)=O)CC4)c3n2)ccc1N1CCNCC1.Cc1ccc(-c2nc(-c3cc4cnc(Nc5ccc(C6=CCNCC6)cc5)nc4n(C4CCOC4)c3=O)c(C)s2)s1.

What is the InChIKey of 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KGOANHXNCAWHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N9O3S.C31H32N8O2.C31H33N7O2.C31H30N6O2S2.C28H30N8O2/c1-22-18-25(8-9-29(22)40-16-12-34-13-17-40)36-33-35-20-24-19-27(31-37-28(21-39(31)2)23-6-4-5-7-23)32(43)42(30(24)38-33)26-10-14-41(15-11-26)46(3,44)45;1-19-11-21(27-17-41-18-34-27)13-32-28(19)26-12-22-14-33-31(37-29(22)39(30(26)40)15-20-3-4-20)36-24-7-5-23(6-8-24)35-25-9-10-38(2)16-25;1-19(2)38-29-22(15-27(30(38)39)26-9-4-21(14-20(26)3)28-17-33-18-40-28)16-34-31(37-29)36-24-7-5-23(6-8-24)35-25-10-12-32-13-11-25;1-18-3-8-26(40-18)29-35-27(19(2)41-29)25-15-22-16-33-31(36-28(22)37(30(25)38)24-11-14-39-17-24)34-23-6-4-20(5-7-23)21-9-12-32-13-10-21;1-3-35-26-19(13-24(27(35)37)25-18(2)36(17-31-25)23-10-12-38-16-23)14-30-28(34-26)33-21-8-6-20(7-9-21)32-22-5-4-11-29-15-22/h4,6-9,18-21,26,34H,5,10-17H2,1-3H3,(H,35,36,38);5-8,11-14,17-18,20,25,35H,3-4,9-10,15-16H2,1-2H3,(H,33,36,37);4-9,14-19,25,32,35H,10-13H2,1-3H3,(H,34,36,37);3-9,15-16,24,32H,10-14,17H2,1-2H3,(H,33,34,36);6-10,12-14,16-17,22,29,32H,3-5,11,15H2,1-2H3,(H,30,33,34).

What are the key properties of 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2819.46 g/mol, XLogP of 25.41, 35 rotatable bonds, 12 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyclopenta-1,4-dien-1-yl-1-methylimidazol-2-yl)-2-(3-methyl-4-piperazin-1-ylanilino)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[3-methyl-5-(1,3-oxazol-4-yl)-2-pyridinyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[1-(furan-3-yl)-5-methylimidazol-4-yl]-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-thiazol-4-yl]-8-(oxolan-3-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-methyl-4-(1,3-oxazol-5-yl)phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159128288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).