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

C32H35F2N7O2 — CID 150467501

IUPAC4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-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)ncnc3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C32H35F2N7O2/c1-8-25(42)39-14-19(6)40(20(7)15-39)31-22-13-24(34)28(21-11-9-10-12-23(21)33)37-30(22)41(32(43)38-31)29-26(17(2)3)35-16-36-27(29)18(4)5/h8-13,16-20H,1,14-15H2,2-7H3/t19-,20+
InChIKeyHRCDTXMYFDSCTH-BGYRXZFFSA-N
MW587.68 g/mol
LogP5.37
Rot. Bonds6

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

4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 150467501) has the molecular formula C32H35F2N7O2 and a molecular weight of 587.68 g/mol. Its IUPAC name is 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID150467501
Molecular FormulaC32H35F2N7O2
Molecular Weight587.68 g/mol
Exact Mass587.28
IUPAC Name4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-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)ncnc3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C32H35F2N7O2/c1-8-25(42)39-14-19(6)40(20(7)15-39)31-22-13-24(34)28(21-11-9-10-12-23(21)33)37-30(22)41(32(43)38-31)29-26(17(2)3)35-16-36-27(29)18(4)5/h8-13,16-20H,1,14-15H2,2-7H3/t19-,20+
InChIKeyHRCDTXMYFDSCTH-BGYRXZFFSA-N
XLogP5.37
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-piperidyl]methanone
CID 3009354
Garsorasib
CID 155332312
4-(cyclohexylmethyl)-6-(4-fluorophenyl)-2-(pyridin-3-ylmethylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45268639
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146234885
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
8-[(4-Fluorophenyl)methyl]-6-methyl-2-(4-methylpiperazin-1-yl)pteridin-7-one
CID 3233255
6-(3,5-Difluorophenyl)-2-(4-methylpiperazin-1-yl)-8-phenylpteridin-7-one
CID 3233281
8-[(4-Fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-(2-phenylethyl)pteridin-7-one
CID 3235181
(S)-3-(1-(2-amino-6-(4-fluorophenyl)pyrimidin-4-yl)piperidin-3-yl)-1-ethyl-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 46863666
(S)-1-ethyl-3-(1-(4-(4-fluorophenyl)pyrimidin-2-yl)piperidin-3-yl)-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54580242
(S)-1-ethyl-3-(1-(4-phenylpyrimidin-2-yl)piperidin-3-yl)-1H-imidazo[4,5-b]pyridin-2(3H)-one
CID 54585153
[4-[5-[2-(6-Amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone
CID 58073026

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 150467501) is 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-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)ncnc3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is HRCDTXMYFDSCTH-BGYRXZFFSA-N. The full InChI is InChI=1S/C32H35F2N7O2/c1-8-25(42)39-14-19(6)40(20(7)15-39)31-22-13-24(34)28(21-11-9-10-12-23(21)33)37-30(22)41(32(43)38-31)29-26(17(2)3)35-16-36-27(29)18(4)5/h8-13,16-20H,1,14-15H2,2-7H3/t19-,20+.
What are the key properties of 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 587.68 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 150467501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).