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

C32H34F3N7O2 — CID 147948071

IUPAC7-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[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(-c4ccc(F)cc4F)c(F)cc23)C[C@H]1C
InChIInChI=1S/C32H34F3N7O2/c1-8-25(43)40-13-19(7)41(14-18(40)6)30-22-12-24(35)28(21-10-9-20(33)11-23(21)34)38-31(22)42(32(44)39-30)29-26(16(2)3)36-15-37-27(29)17(4)5/h8-12,15-19H,1,13-14H2,2-7H3/t18-,19+/m1/s1
InChIKeyINBJOLMLUFLHGK-MOPGFXCFSA-N
MW605.67 g/mol
LogP5.51
Rot. Bonds6

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

7-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one (PubChem CID 147948071) has the molecular formula C32H34F3N7O2 and a molecular weight of 605.67 g/mol. Its IUPAC name is 7-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one
PubChem CID147948071
Molecular FormulaC32H34F3N7O2
Molecular Weight605.67 g/mol
Exact Mass605.27
IUPAC Name7-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[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(-c4ccc(F)cc4F)c(F)cc23)C[C@H]1C
InChIInChI=1S/C32H34F3N7O2/c1-8-25(43)40-13-19(7)41(14-18(40)6)30-22-12-24(35)28(21-10-9-20(33)11-23(21)34)38-31(22)42(32(44)39-30)29-26(16(2)3)36-15-37-27(29)17(4)5/h8-12,15-19H,1,13-14H2,2-7H3/t18-,19+/m1/s1
InChIKeyINBJOLMLUFLHGK-MOPGFXCFSA-N
XLogP5.51
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[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 7-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one (CID 147948071) is 7-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[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(-c4ccc(F)cc4F)c(F)cc23)C[C@H]1C.
What is the InChIKey of 7-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one?
The InChIKey is INBJOLMLUFLHGK-MOPGFXCFSA-N. The full InChI is InChI=1S/C32H34F3N7O2/c1-8-25(43)40-13-19(7)41(14-18(40)6)30-22-12-24(35)28(21-10-9-20(33)11-23(21)34)38-31(22)42(32(44)39-30)29-26(16(2)3)36-15-37-27(29)17(4)5/h8-12,15-19H,1,13-14H2,2-7H3/t18-,19+/m1/s1.
What are the key properties of 7-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one?
7-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one has a molecular weight of 605.67 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 147948071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).