2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-(4-cyclopropylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-methyl-1-(methyl-methylidene-oxo-λ6-sulfanyl)imidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfinylimidazol-2-yl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

C120H151ClF2N30O10S6 — CID 158400699

About 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-(4-cyclopropylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-methyl-1-(methyl-methylidene-oxo-λ6-sulfanyl)imidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfinylimidazol-2-yl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-(4-cyclopropylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-methyl-1-(methyl-methylidene-oxo-λ6-sulfanyl)imidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfinylimidazol-2-yl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (PubChem CID 158400699) has the molecular formula C120H151ClF2N30O10S6 and a molecular weight of 2439.58 g/mol. Its IUPAC name is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-(4-cyclopropylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-methyl-1-(methyl-methylidene-oxo-λ6-sulfanyl)imidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfinylimidazol-2-yl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

Molecular Properties

• Compound Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-(4-cyclopropylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-methyl-1-(methyl-methylidene-oxo-λ6-sulfanyl)imidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfinylimidazol-2-yl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• PubChem CID: 158400699
• Molecular Formula: C120H151ClF2N30O10S6
• Molecular Weight: 2439.58 g/mol
• Exact Mass: 2437.02
• IUPAC Name: 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-(4-cyclopropylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-methyl-1-(methyl-methylidene-oxo-λ6-sulfanyl)imidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfinylimidazol-2-yl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
• SMILES: C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)c(F)c4)nc3n(C3CCOC3)c2=O)s1)C(C)C.C=S(C)(=O)n1cnc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(CC3CC3)c2=O)c1C.CC1CNCCN1c1ccc(Nc2ncc3cc(-c4nc(S(=O)C5CCN(C)CC5)cn4C)c(=O)n(C(C)C)c3n2)cc1F.O=c1c(-c2cc(S(=O)(=O)C3CC3)cs2)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1C1CCCC1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C32H36N6O3S2.C31H40FN9O2S.C30H36FN7O3S2.C27H31ClN8O2S.4H2/c39-31-28(29-17-27(20-42-29)43(40,41)26-11-12-26)16-21-18-33-32(35-30(21)38(31)24-4-1-2-5-24)34-22-7-9-23(10-8-22)37-15-14-36-13-3-6-25(36)19-37;1-19(2)41-28-21(14-24(30(41)42)29-36-27(18-39(29)5)44(43)23-8-11-38(4)12-9-23)17-34-31(37-28)35-22-6-7-26(25(32)15-22)40-13-10-33-16-20(40)3;1-17(2)43(5,40)26-13-32-28(42-26)23-10-20-12-33-30(36-27(20)38(29(23)39)22-8-9-41-16-22)35-21-6-7-25(24(31)11-21)37-14-18(3)34-19(4)15-37;1-17-24(31-16-36(17)39(2,3)38)21-12-19-14-30-27(33-25(19)35(26(21)37)15-18-4-5-18)32-20-6-7-23(22(28)13-20)34-10-8-29-9-11-34;;;;/h7-10,16-18,20,24-26H,1-6,11-15,19H2,(H,33,34,35);6-7,14-15,17-20,23,33H,8-13,16H2,1-5H3,(H,34,35,37);6-7,10-13,17-19,22,34H,5,8-9,14-16H2,1-4H3,(H,33,35,36);6-7,12-14,16,18,29H,2,4-5,8-11,15H2,1,3H3,(H,30,32,33);4*1H/t;;18-,19+,22?,43?
• InChIKey: GYBJQDRGLKXWHQ-BDMAQSHYSA-N
• XLogP: 17.96
• TPSA: 437.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 28
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2439.58
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-(4-cyclopropylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-methyl-1-(methyl-methylidene-oxo-λ6-sulfanyl)imidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfinylimidazol-2-yl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The IUPAC name of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-(4-cyclopropylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-methyl-1-(methyl-methylidene-oxo-λ6-sulfanyl)imidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfinylimidazol-2-yl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen (CID 158400699) is 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-(4-cyclopropylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-methyl-1-(methyl-methylidene-oxo-λ6-sulfanyl)imidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfinylimidazol-2-yl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen.

What is the SMILES notation for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-(4-cyclopropylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-methyl-1-(methyl-methylidene-oxo-λ6-sulfanyl)imidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfinylimidazol-2-yl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The canonical SMILES for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-(4-cyclopropylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-methyl-1-(methyl-methylidene-oxo-λ6-sulfanyl)imidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfinylimidazol-2-yl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(N5C[C@@H](C)N[C@@H](C)C5)c(F)c4)nc3n(C3CCOC3)c2=O)s1)C(C)C.C=S(C)(=O)n1cnc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(Cl)c4)nc3n(CC3CC3)c2=O)c1C.CC1CNCCN1c1ccc(Nc2ncc3cc(-c4nc(S(=O)C5CCN(C)CC5)cn4C)c(=O)n(C(C)C)c3n2)cc1F.O=c1c(-c2cc(S(=O)(=O)C3CC3)cs2)cc2cnc(Nc3ccc(N4CCN5CCCC5C4)cc3)nc2n1C1CCCC1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-(4-cyclopropylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-methyl-1-(methyl-methylidene-oxo-λ6-sulfanyl)imidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfinylimidazol-2-yl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

The InChIKey is GYBJQDRGLKXWHQ-BDMAQSHYSA-N. The full InChI is InChI=1S/C32H36N6O3S2.C31H40FN9O2S.C30H36FN7O3S2.C27H31ClN8O2S.4H2/c39-31-28(29-17-27(20-42-29)43(40,41)26-11-12-26)16-21-18-33-32(35-30(21)38(31)24-4-1-2-5-24)34-22-7-9-23(10-8-22)37-15-14-36-13-3-6-25(36)19-37;1-19(2)41-28-21(14-24(30(41)42)29-36-27(18-39(29)5)44(43)23-8-11-38(4)12-9-23)17-34-31(37-28)35-22-6-7-26(25(32)15-22)40-13-10-33-16-20(40)3;1-17(2)43(5,40)26-13-32-28(42-26)23-10-20-12-33-30(36-27(20)38(29(23)39)22-8-9-41-16-22)35-21-6-7-25(24(31)11-21)37-14-18(3)34-19(4)15-37;1-17-24(31-16-36(17)39(2,3)38)21-12-19-14-30-27(33-25(19)35(26(21)37)15-18-4-5-18)32-20-6-7-23(22(28)13-20)34-10-8-29-9-11-34;;;;/h7-10,16-18,20,24-26H,1-6,11-15,19H2,(H,33,34,35);6-7,14-15,17-20,23,33H,8-13,16H2,1-5H3,(H,34,35,37);6-7,10-13,17-19,22,34H,5,8-9,14-16H2,1-4H3,(H,33,35,36);6-7,12-14,16,18,29H,2,4-5,8-11,15H2,1,3H3,(H,30,32,33);4*1H/t;;18-,19+,22?,43?;;;;;.

What are the key properties of 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-(4-cyclopropylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-methyl-1-(methyl-methylidene-oxo-λ6-sulfanyl)imidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfinylimidazol-2-yl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen?

2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-(4-cyclopropylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-methyl-1-(methyl-methylidene-oxo-λ6-sulfanyl)imidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfinylimidazol-2-yl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen has a molecular weight of 2439.58 g/mol, XLogP of 17.96, 28 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-8-cyclopentyl-6-(4-cyclopropylsulfonylthiophen-2-yl)pyrido[2,3-d]pyrimidin-7-one;2-(3-chloro-4-piperazin-1-ylanilino)-8-(cyclopropylmethyl)-6-[5-methyl-1-(methyl-methylidene-oxo-λ6-sulfanyl)imidazol-4-yl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[5-(methylidene-oxo-propan-2-yl-λ6-sulfanyl)-1,3-thiazol-2-yl]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;2-[3-fluoro-4-(2-methylpiperazin-1-yl)anilino]-6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfinylimidazol-2-yl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen is sourced from PubChem (CID 158400699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).