6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;methane

C25H26ClFN4O2 — CID 161230475

IUPAC6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;methane
SMILESC.C[C@@H](Nc1ncc2cc(-c3ccccc3Cl)c(=O)n(-c3ccc(F)cc3)c2n1)C(C)(C)O
InChIInChI=1S/C24H22ClFN4O2.CH4/c1-14(24(2,3)32)28-23-27-13-15-12-19(18-6-4-5-7-20(18)25)22(31)30(21(15)29-23)17-10-8-16(26)9-11-17;/h4-14,32H,1-3H3,(H,27,28,29);1H4/t14-;/m1./s1
InChIKeyUYRMZMVFSZRZFW-PFEQFJNWSA-N
MW468.96 g/mol
LogP5.45
Rot. Bonds5

About 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;methane

6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;methane (PubChem CID 161230475) has the molecular formula C25H26ClFN4O2 and a molecular weight of 468.96 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;methane.

Molecular Properties

Compound Name6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;methane
PubChem CID161230475
Molecular FormulaC25H26ClFN4O2
Molecular Weight468.96 g/mol
Exact Mass468.17
IUPAC Name6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;methane
SMILESC.C[C@@H](Nc1ncc2cc(-c3ccccc3Cl)c(=O)n(-c3ccc(F)cc3)c2n1)C(C)(C)O
InChIInChI=1S/C24H22ClFN4O2.CH4/c1-14(24(2,3)32)28-23-27-13-15-12-19(18-6-4-5-7-20(18)25)22(31)30(21(15)29-23)17-10-8-16(26)9-11-17;/h4-14,32H,1-3H3,(H,27,28,29);1H4/t14-;/m1./s1
InChIKeyUYRMZMVFSZRZFW-PFEQFJNWSA-N
XLogP5.45
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 169428594
(3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;methane
CID 159279031
(4R,5S)-5-[[[6-(2-chlorophenyl)-8-(4-fluorophenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]methyl]-N-propan-2-yl-1,3-dioxolane-4-carboxamide
CID 24968145
2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propanal
CID 91241360
(4-fluorophenyl)-[7-(4-fluorophenyl)-2-(1-phenylethylamino)pyrrolo[2,3-d]pyrimidin-6-yl]methanone
CID 24990690
6-(2-chlorophenyl)-8-methyl-2-(3-methylsulfonylbutan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162314511
2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methylpentanal
CID 91429644
2-anilino-6-(2-chlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 141354763
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69211341
3-(2-chlorophenyl)-1-(4-fluorophenyl)-1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]urea
CID 11719217
8-(4-chlorophenyl)-6-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 155347843
6-(2-chlorophenyl)-8-methyl-2-(pyridin-2-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 135381982

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;methane?
The IUPAC name of 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;methane (CID 161230475) is 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;methane.
What is the SMILES notation for 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;methane?
The canonical SMILES for 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;methane is C.C[C@@H](Nc1ncc2cc(-c3ccccc3Cl)c(=O)n(-c3ccc(F)cc3)c2n1)C(C)(C)O.
What is the InChIKey of 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;methane?
The InChIKey is UYRMZMVFSZRZFW-PFEQFJNWSA-N. The full InChI is InChI=1S/C24H22ClFN4O2.CH4/c1-14(24(2,3)32)28-23-27-13-15-12-19(18-6-4-5-7-20(18)25)22(31)30(21(15)29-23)17-10-8-16(26)9-11-17;/h4-14,32H,1-3H3,(H,27,28,29);1H4/t14-;/m1./s1.
What are the key properties of 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;methane?
6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;methane has a molecular weight of 468.96 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;methane is sourced from PubChem (CID 161230475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).