1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one

C21H18ClFN6O3 — CID 130233798

IUPAC1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCc1nnc(Nc2nccc(-c3ccn([C@H](CCO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)o1
InChIInChI=1S/C21H18ClFN6O3/c1-12-27-28-21(32-12)26-20-24-7-4-17(25-20)13-5-8-29(19(31)11-13)18(6-9-30)14-2-3-15(22)16(23)10-14/h2-5,7-8,10-11,18,30H,6,9H2,1H3,(H,24,25,26,28)/t18-/m1/s1
InChIKeyPGPZCUYBKHXRPJ-GOSISDBHSA-N
MW456.87 g/mol
LogP3.50
Rot. Bonds7

About 1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one

1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 130233798) has the molecular formula C21H18ClFN6O3 and a molecular weight of 456.87 g/mol. Its IUPAC name is 1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one
PubChem CID130233798
Molecular FormulaC21H18ClFN6O3
Molecular Weight456.87 g/mol
Exact Mass456.11
IUPAC Name1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCc1nnc(Nc2nccc(-c3ccn([C@H](CCO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)o1
InChIInChI=1S/C21H18ClFN6O3/c1-12-27-28-21(32-12)26-20-24-7-4-17(25-20)13-5-8-29(19(31)11-13)18(6-9-30)14-2-3-15(22)16(23)10-14/h2-5,7-8,10-11,18,30H,6,9H2,1H3,(H,24,25,26,28)/t18-/m1/s1
InChIKeyPGPZCUYBKHXRPJ-GOSISDBHSA-N
XLogP3.50
TPSA118.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.87
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-(pyrrolidin-3-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 130233806
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(1,3-difluoropropan-2-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727814
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)methyl]pyrimidin-4-yl]pyridin-2-one
CID 158412476
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxopyridine-1-carboxamide
CID 156520673
(2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
CID 118219238
4-[2-[[(1S,3S)-3-[6-[1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-(oxetan-3-ylmethylamino)pyrimidin-4-yl]oxycyclopentyl]amino]pyrimidin-4-yl]-1-[(1R)-1-(3-chlorophenyl)propyl]pyridin-2-one
CID 134491084
1-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-5-fluoro-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160678
1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160984
1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727469
(2R)-2-[(S)-(4-chloro-3-fluorophenyl)-[4-(2-methylsulfanylpyrimidin-4-yl)-2-oxo-1-pyridinyl]methyl]pyrrolidine-1-carboxylic acid
CID 175045366
1-[1-(2,3-difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160677
1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 158548426

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one (CID 130233798) is 1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one is Cc1nnc(Nc2nccc(-c3ccn([C@H](CCO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)o1.
What is the InChIKey of 1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The InChIKey is PGPZCUYBKHXRPJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H18ClFN6O3/c1-12-27-28-21(32-12)26-20-24-7-4-17(25-20)13-5-8-29(19(31)11-13)18(6-9-30)14-2-3-15(22)16(23)10-14/h2-5,7-8,10-11,18,30H,6,9H2,1H3,(H,24,25,26,28)/t18-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one?
1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one has a molecular weight of 456.87 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-chloro-3-fluorophenyl)-3-hydroxypropyl]-4-[2-[(5-methyl-1,3,4-oxadiazol-2-yl)amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 130233798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).