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

C35H36ClF3N6O2 — CID 150744980

IUPAC6-chloro-1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-propan-2-ylphenyl]-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(CN4CC(F)(F)C4)cccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C35H36ClF3N6O2/c1-6-29(46)43-15-22(5)44(16-21(43)4)32-26-14-27(36)30(25-11-7-8-13-28(25)37)40-33(26)45(34(47)41-32)31-23(10-9-12-24(31)20(2)3)17-42-18-35(38,39)19-42/h6-14,20-22H,1,15-19H2,2-5H3/t21-,22+/m1/s1
InChIKeyJUQLGDUJKKHSTD-YADHBBJMSA-N
MW665.16 g/mol
LogP6.43
Rot. Bonds7

About 6-chloro-1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-propan-2-ylphenyl]-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-[(3,3-difluoroazetidin-1-yl)methyl]-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 150744980) has the molecular formula C35H36ClF3N6O2 and a molecular weight of 665.16 g/mol. Its IUPAC name is 6-chloro-1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-propan-2-ylphenyl]-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-[(3,3-difluoroazetidin-1-yl)methyl]-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID150744980
Molecular FormulaC35H36ClF3N6O2
Molecular Weight665.16 g/mol
Exact Mass664.25
IUPAC Name6-chloro-1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-propan-2-ylphenyl]-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(CN4CC(F)(F)C4)cccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C35H36ClF3N6O2/c1-6-29(46)43-15-22(5)44(16-21(43)4)32-26-14-27(36)30(25-11-7-8-13-28(25)37)40-33(26)45(34(47)41-32)31-23(10-9-12-24(31)20(2)3)17-42-18-35(38,39)19-42/h6-14,20-22H,1,15-19H2,2-5H3/t21-,22+/m1/s1
InChIKeyJUQLGDUJKKHSTD-YADHBBJMSA-N
XLogP6.43
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.16
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-propan-2-ylphenyl]-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-[(3,3-difluoroazetidin-1-yl)methyl]-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 150744980) is 6-chloro-1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-propan-2-ylphenyl]-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-[(3,3-difluoroazetidin-1-yl)methyl]-6-propan-2-ylphenyl]-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-[(3,3-difluoroazetidin-1-yl)methyl]-6-propan-2-ylphenyl]-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(CN4CC(F)(F)C4)cccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 6-chloro-1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-propan-2-ylphenyl]-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 JUQLGDUJKKHSTD-YADHBBJMSA-N. The full InChI is InChI=1S/C35H36ClF3N6O2/c1-6-29(46)43-15-22(5)44(16-21(43)4)32-26-14-27(36)30(25-11-7-8-13-28(25)37)40-33(26)45(34(47)41-32)31-23(10-9-12-24(31)20(2)3)17-42-18-35(38,39)19-42/h6-14,20-22H,1,15-19H2,2-5H3/t21-,22+/m1/s1.
What are the key properties of 6-chloro-1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-propan-2-ylphenyl]-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-[(3,3-difluoroazetidin-1-yl)methyl]-6-propan-2-ylphenyl]-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 665.16 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-propan-2-ylphenyl]-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 150744980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).