6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one

C40H44ClFN8O3 — CID 164515243

IUPAC6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc(NCc4ccc(OC)cc4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C40H44ClFN8O3/c1-9-32(51)48-20-25(7)49(21-24(48)6)37-29-18-30(41)35(28-12-10-11-13-31(28)42)44-38(29)50(40(52)47-37)36-33(22(2)3)45-39(46-34(36)23(4)5)43-19-26-14-16-27(53-8)17-15-26/h9-18,22-25H,1,19-21H2,2-8H3,(H,43,45,46)/t24-,25+/m1/s1
InChIKeyVLTZBEQUDWEQNR-RPBOFIJWSA-N
MW739.30 g/mol
LogP7.51
Rot. Bonds10

About 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 164515243) has the molecular formula C40H44ClFN8O3 and a molecular weight of 739.30 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID164515243
Molecular FormulaC40H44ClFN8O3
Molecular Weight739.30 g/mol
Exact Mass738.32
IUPAC Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc(NCc4ccc(OC)cc4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C40H44ClFN8O3/c1-9-32(51)48-20-25(7)49(21-24(48)6)37-29-18-30(41)35(28-12-10-11-13-31(28)42)44-38(29)50(40(52)47-37)36-33(22(2)3)45-39(46-34(36)23(4)5)43-19-26-14-16-27(53-8)17-15-26/h9-18,22-25H,1,19-21H2,2-8H3,(H,43,45,46)/t24-,25+/m1/s1
InChIKeyVLTZBEQUDWEQNR-RPBOFIJWSA-N
XLogP7.51
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.30
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one (CID 164515243) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc(NCc4ccc(OC)cc4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is VLTZBEQUDWEQNR-RPBOFIJWSA-N. The full InChI is InChI=1S/C40H44ClFN8O3/c1-9-32(51)48-20-25(7)49(21-24(48)6)37-29-18-30(41)35(28-12-10-11-13-31(28)42)44-38(29)50(40(52)47-37)36-33(22(2)3)45-39(46-34(36)23(4)5)43-19-26-14-16-27(53-8)17-15-26/h9-18,22-25H,1,19-21H2,2-8H3,(H,43,45,46)/t24-,25+/m1/s1.
What are the key properties of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one?
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 739.30 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[2-[(4-methoxyphenyl)methylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 164515243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).