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

C35H40ClFN8O2 — CID 151714248

IUPAC1-[2-(azetidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-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(N4CCC4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C35H40ClFN8O2/c1-8-27(46)43-17-22(7)44(18-21(43)6)32-24-16-25(36)30(23-12-9-10-13-26(23)37)38-33(24)45(35(47)41-32)31-28(19(2)3)39-34(42-14-11-15-42)40-29(31)20(4)5/h8-10,12-13,16,19-22H,1,11,14-15,17-18H2,2-7H3/t21-,22+/m1/s1
InChIKeyRHEZILHYBLXQJU-YADHBBJMSA-N
MW659.21 g/mol
LogP6.10
Rot. Bonds7

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

1-[2-(azetidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 151714248) has the molecular formula C35H40ClFN8O2 and a molecular weight of 659.21 g/mol. Its IUPAC name is 1-[2-(azetidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-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 Name1-[2-(azetidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID151714248
Molecular FormulaC35H40ClFN8O2
Molecular Weight659.21 g/mol
Exact Mass658.29
IUPAC Name1-[2-(azetidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-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(N4CCC4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C35H40ClFN8O2/c1-8-27(46)43-17-22(7)44(18-21(43)6)32-24-16-25(36)30(23-12-9-10-13-26(23)37)38-33(24)45(35(47)41-32)31-28(19(2)3)39-34(42-14-11-15-42)40-29(31)20(4)5/h8-10,12-13,16,19-22H,1,11,14-15,17-18H2,2-7H3/t21-,22+/m1/s1
InChIKeyRHEZILHYBLXQJU-YADHBBJMSA-N
XLogP6.10
TPSA100.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.21
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-(azetidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-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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Related Compounds

Garsorasib
CID 155332312
6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 140956861
7-(2-Amino-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
CID 151587420
6-Chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
CID 152795064
7-(2-Amino-3,5-dichloro-6-fluorophenyl)-6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
CID 156785261
2-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-oxoacetaldehyde
CID 164613175
methyl (E)-4-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-4-oxobut-2-enoate
CID 164624675
6-(2-Amino-6-fluorophenyl)-7-chloro-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
CID 163236138
7-Chloro-6-(2-fluorophenyl)-1-[(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
CID 163236206
4-(4-Acryloyl-cis-3,5-dimethylpiperazin-1-yl)-7-(2-amino-6-fluorophenyl)-1-(4,6-diisopropylpyrimidin-5-yl)-6-fluoropyrido[2,3-d]pyrimidin-2(1H)-one
CID 137542363
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-7-(2-amino-6-fluorophenyl)-1-(4,6-diisopropylpyrimidin-5-yl)-6-fluoropyrido[2,3-d]pyrimidin-2(1H)-one
CID 137542365
4-(4-Acryloyl-cis-3,5-dimethylpiperazin-1-yl)-7-(2-amino-6-fluorophenyl)-6-chloro-1-(4,6-diisopropylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 137542366

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azetidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-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 1-[2-(azetidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 151714248) is 1-[2-(azetidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-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 1-[2-(azetidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-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 1-[2-(azetidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-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(N4CCC4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 1-[2-(azetidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-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 RHEZILHYBLXQJU-YADHBBJMSA-N. The full InChI is InChI=1S/C35H40ClFN8O2/c1-8-27(46)43-17-22(7)44(18-21(43)6)32-24-16-25(36)30(23-12-9-10-13-26(23)37)38-33(24)45(35(47)41-32)31-28(19(2)3)39-34(42-14-11-15-42)40-29(31)20(4)5/h8-10,12-13,16,19-22H,1,11,14-15,17-18H2,2-7H3/t21-,22+/m1/s1.
What are the key properties of 1-[2-(azetidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
1-[2-(azetidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-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 659.21 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azetidin-1-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-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 151714248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).