1-[2-(azetidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(piperidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one

C107H123Cl3F3N21O7S — CID 157345289

About 1-[2-(azetidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(piperidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one

1-[2-(azetidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(piperidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 157345289) has the molecular formula C107H123Cl3F3N21O7S and a molecular weight of 2010.72 g/mol. Its IUPAC name is 1-[2-(azetidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(piperidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[2-(azetidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(piperidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 157345289
• Molecular Formula: C107H123Cl3F3N21O7S
• Molecular Weight: 2010.72 g/mol
• Exact Mass: 2007.87
• IUPAC Name: 1-[2-(azetidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(piperidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)nc(CN4CCC4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)nc(CN4CCCCC4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)cc([S@@](C)=O)cc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C
• InChI: InChI=1S/C38H46ClFN8O2.C36H42ClFN8O2.C33H35ClFN5O3S/c1-8-31(49)46-19-25(7)47(20-24(46)6)36-27-18-28(39)34(26-14-10-11-15-29(26)40)43-37(27)48(38(50)44-36)35-32(22(2)3)41-30(42-33(35)23(4)5)21-45-16-12-9-13-17-45;1-8-29(47)44-17-23(7)45(18-22(44)6)34-25-16-26(37)32(24-12-9-10-13-27(24)38)41-35(25)46(36(48)42-34)33-30(20(2)3)39-28(19-43-14-11-15-43)40-31(33)21(4)5;1-8-28(41)38-16-21(6)39(17-20(38)5)31-25-15-26(34)29(23-11-9-10-12-27(23)35)36-32(25)40(33(42)37-31)30-19(4)13-22(44(7)43)14-24(30)18(2)3/h8,10-11,14-15,18,22-25H,1,9,12-13,16-17,19-21H2,2-7H3;8-10,12-13,16,20-23H,1,11,14-15,17-19H2,2-7H3;8-15,18,20-21H,1,16-17H2,2-7H3/t;;20?,21?,44-/m..1/s1
• InChIKey: BGWSSRVECDNWIL-RAMLTMHHSA-N
• XLogP: 18.99
• TPSA: 289.10 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2010.72
LogP ≤ 5	18.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azetidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(piperidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 1-[2-(azetidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(piperidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one (CID 157345289) is 1-[2-(azetidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(piperidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 1-[2-(azetidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(piperidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 1-[2-(azetidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(piperidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)nc(CN4CCC4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C(C)C)nc(CN4CCCCC4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C.C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)cc([S@@](C)=O)cc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C.

What is the InChIKey of 1-[2-(azetidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(piperidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is BGWSSRVECDNWIL-RAMLTMHHSA-N. The full InChI is InChI=1S/C38H46ClFN8O2.C36H42ClFN8O2.C33H35ClFN5O3S/c1-8-31(49)46-19-25(7)47(20-24(46)6)36-27-18-28(39)34(26-14-10-11-15-29(26)40)43-37(27)48(38(50)44-36)35-32(22(2)3)41-30(42-33(35)23(4)5)21-45-16-12-9-13-17-45;1-8-29(47)44-17-23(7)45(18-22(44)6)34-25-16-26(37)32(24-12-9-10-13-27(24)38)41-35(25)46(36(48)42-34)33-30(20(2)3)39-28(19-43-14-11-15-43)40-31(33)21(4)5;1-8-28(41)38-16-21(6)39(17-20(38)5)31-25-15-26(34)29(23-11-9-10-12-27(23)35)36-32(25)40(33(42)37-31)30-19(4)13-22(44(7)43)14-24(30)18(2)3/h8,10-11,14-15,18,22-25H,1,9,12-13,16-17,19-21H2,2-7H3;8-10,12-13,16,20-23H,1,11,14-15,17-19H2,2-7H3;8-15,18,20-21H,1,16-17H2,2-7H3/t;;20?,21?,44-/m..1/s1.

What are the key properties of 1-[2-(azetidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(piperidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one?

1-[2-(azetidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(piperidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 2010.72 g/mol, XLogP of 18.99, 22 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(azetidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-methyl-4-[(R)-methylsulfinyl]-6-propan-2-ylphenyl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(piperidin-1-ylmethyl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 157345289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).