6-[3-chloro-5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-4-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[2,6-dichloro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[4-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C122H137Cl3F3N25O12S4 — CID 158617110

About 6-[3-chloro-5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-4-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[2,6-dichloro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[4-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

6-[3-chloro-5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-4-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[2,6-dichloro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[4-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158617110) has the molecular formula C122H137Cl3F3N25O12S4 and a molecular weight of 2437.22 g/mol. Its IUPAC name is 6-[3-chloro-5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-4-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[2,6-dichloro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[4-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[3-chloro-5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-4-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[2,6-dichloro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[4-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 158617110
• Molecular Formula: C122H137Cl3F3N25O12S4
• Molecular Weight: 2437.22 g/mol
• Exact Mass: 2433.88
• IUPAC Name: 6-[3-chloro-5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-4-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[2,6-dichloro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[4-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(C5CCNCC5)cc4)nc3n(C(C)C)c2=O)c(Cl)c1)C1CC1.CC(C)S(=O)(=O)c1ccc(-c2cc3cnc(Nc4ccc(C5CCN(C)C5)cc4)nc3n(CC3CC3)c2=O)c(C(F)(F)F)c1.CN(C)CCS(=O)(=O)n1ccnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCOC2)c1=O.COCCS(=O)c1cc(Cl)c(-c2cc3cnc(Nc4ccc(C5CCCNC5)cc4)nc3n(C3CCCC3)c2=O)c(Cl)c1
• InChI: InChI=1S/C32H35Cl2N5O3S.C32H34F3N5O3S.C30H33ClN6O2S.C28H35N9O4S/c1-42-13-14-43(41)25-16-27(33)29(28(34)17-25)26-15-22-19-36-32(38-30(22)39(31(26)40)24-6-2-3-7-24)37-23-10-8-20(9-11-23)21-5-4-12-35-18-21;1-19(2)44(42,43)25-10-11-26(28(15-25)32(33,34)35)27-14-23-16-36-31(38-29(23)40(30(27)41)17-20-4-5-20)37-24-8-6-21(7-9-24)22-12-13-39(3)18-22;1-18(2)37-28-21(14-25(29(37)38)27-26(31)15-24(17-33-27)40(3,39)23-8-9-23)16-34-30(36-28)35-22-6-4-19(5-7-22)20-10-12-32-13-11-20;1-34(2)14-16-42(39,40)36-13-10-30-26(36)24-17-20-18-31-28(33-25(20)37(27(24)38)23-7-15-41-19-23)32-21-3-5-22(6-4-21)35-11-8-29-9-12-35/h8-11,15-17,19,21,24,35H,2-7,12-14,18H2,1H3,(H,36,37,38);6-11,14-16,19-20,22H,4-5,12-13,17-18H2,1-3H3,(H,36,37,38);4-7,14-18,20,23,32H,3,8-13H2,1-2H3,(H,34,35,36);3-6,10,13,17-18,23,29H,7-9,11-12,14-16,19H2,1-2H3,(H,31,32,33)
• InChIKey: HXNJDGDHLUWXDO-UHFFFAOYSA-N
• XLogP: 20.12
• TPSA: 436.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 37
• Rotatable Bonds: 33
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2437.22
LogP ≤ 5	20.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	37

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 6-[3-chloro-5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-4-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[2,6-dichloro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[4-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[3-chloro-5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-4-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[2,6-dichloro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[4-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 158617110) is 6-[3-chloro-5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-4-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[2,6-dichloro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[4-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[3-chloro-5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-4-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[2,6-dichloro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[4-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[3-chloro-5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-4-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[2,6-dichloro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[4-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(c1cnc(-c2cc3cnc(Nc4ccc(C5CCNCC5)cc4)nc3n(C(C)C)c2=O)c(Cl)c1)C1CC1.CC(C)S(=O)(=O)c1ccc(-c2cc3cnc(Nc4ccc(C5CCN(C)C5)cc4)nc3n(CC3CC3)c2=O)c(C(F)(F)F)c1.CN(C)CCS(=O)(=O)n1ccnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCOC2)c1=O.COCCS(=O)c1cc(Cl)c(-c2cc3cnc(Nc4ccc(C5CCCNC5)cc4)nc3n(C3CCCC3)c2=O)c(Cl)c1.

What is the InChIKey of 6-[3-chloro-5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-4-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[2,6-dichloro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[4-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is HXNJDGDHLUWXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl2N5O3S.C32H34F3N5O3S.C30H33ClN6O2S.C28H35N9O4S/c1-42-13-14-43(41)25-16-27(33)29(28(34)17-25)26-15-22-19-36-32(38-30(22)39(31(26)40)24-6-2-3-7-24)37-23-10-8-20(9-11-23)21-5-4-12-35-18-21;1-19(2)44(42,43)25-10-11-26(28(15-25)32(33,34)35)27-14-23-16-36-31(38-29(23)40(30(27)41)17-20-4-5-20)37-24-8-6-21(7-9-24)22-12-13-39(3)18-22;1-18(2)37-28-21(14-25(29(37)38)27-26(31)15-24(17-33-27)40(3,39)23-8-9-23)16-34-30(36-28)35-22-6-4-19(5-7-22)20-10-12-32-13-11-20;1-34(2)14-16-42(39,40)36-13-10-30-26(36)24-17-20-18-31-28(33-25(20)37(27(24)38)23-7-15-41-19-23)32-21-3-5-22(6-4-21)35-11-8-29-9-12-35/h8-11,15-17,19,21,24,35H,2-7,12-14,18H2,1H3,(H,36,37,38);6-11,14-16,19-20,22H,4-5,12-13,17-18H2,1-3H3,(H,36,37,38);4-7,14-18,20,23,32H,3,8-13H2,1-2H3,(H,34,35,36);3-6,10,13,17-18,23,29H,7-9,11-12,14-16,19H2,1-2H3,(H,31,32,33).

What are the key properties of 6-[3-chloro-5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-4-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[2,6-dichloro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[4-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?

6-[3-chloro-5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-4-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[2,6-dichloro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[4-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 2437.22 g/mol, XLogP of 20.12, 33 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-chloro-5-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-4-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-6-[2,6-dichloro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-2-[4-(1-methylpyrrolidin-3-yl)anilino]-6-[4-propan-2-ylsulfonyl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one;6-[1-[2-(dimethylamino)ethylsulfonyl]imidazol-2-yl]-8-(oxolan-3-yl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158617110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).