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

C35H42ClFN8O2 — CID 153292399

IUPAC6-chloro-1-[2-[(dimethylamino)methyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc(CN(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C35H42ClFN8O2/c1-10-28(46)43-16-22(7)44(17-21(43)6)33-24-15-25(36)31(23-13-11-12-14-26(23)37)40-34(24)45(35(47)41-33)32-29(19(2)3)38-27(18-42(8)9)39-30(32)20(4)5/h10-15,19-22H,1,16-18H2,2-9H3/t21-,22+/m1/s1
InChIKeyIIHKHVAMXIJLPU-YADHBBJMSA-N
MW661.23 g/mol
LogP5.95
Rot. Bonds8

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

6-chloro-1-[2-[(dimethylamino)methyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292399) has the molecular formula C35H42ClFN8O2 and a molecular weight of 661.23 g/mol. Its IUPAC name is 6-chloro-1-[2-[(dimethylamino)methyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-1-[2-[(dimethylamino)methyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID153292399
Molecular FormulaC35H42ClFN8O2
Molecular Weight661.23 g/mol
Exact Mass660.31
IUPAC Name6-chloro-1-[2-[(dimethylamino)methyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc(CN(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C35H42ClFN8O2/c1-10-28(46)43-16-22(7)44(17-21(43)6)33-24-15-25(36)31(23-13-11-12-14-26(23)37)40-34(24)45(35(47)41-33)32-29(19(2)3)38-27(18-42(8)9)39-30(32)20(4)5/h10-15,19-22H,1,16-18H2,2-9H3/t21-,22+/m1/s1
InChIKeyIIHKHVAMXIJLPU-YADHBBJMSA-N
XLogP5.95
TPSA100.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.23
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-[(dimethylamino)methyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-1-[2-[(dimethylamino)methyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292399) is 6-chloro-1-[2-[(dimethylamino)methyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-1-[2-[(dimethylamino)methyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-1-[2-[(dimethylamino)methyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc(CN(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 6-chloro-1-[2-[(dimethylamino)methyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is IIHKHVAMXIJLPU-YADHBBJMSA-N. The full InChI is InChI=1S/C35H42ClFN8O2/c1-10-28(46)43-16-22(7)44(17-21(43)6)33-24-15-25(36)31(23-13-11-12-14-26(23)37)40-34(24)45(35(47)41-33)32-29(19(2)3)38-27(18-42(8)9)39-30(32)20(4)5/h10-15,19-22H,1,16-18H2,2-9H3/t21-,22+/m1/s1.
What are the key properties of 6-chloro-1-[2-[(dimethylamino)methyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-1-[2-[(dimethylamino)methyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 661.23 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[2-[(dimethylamino)methyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).