1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one

C23H19ClFN5O2 — CID 71727368

IUPAC1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCc1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)ccn1
InChIInChI=1S/C23H19ClFN5O2/c1-14-10-17(4-7-26-14)28-23-27-8-5-20(29-23)15-6-9-30(22(32)12-15)21(13-31)16-2-3-18(24)19(25)11-16/h2-12,21,31H,13H2,1H3,(H,26,27,28,29)/t21-/m1/s1
InChIKeyWZYSLGBCMSEWCH-OAQYLSRUSA-N
MW451.89 g/mol
LogP4.13
Rot. Bonds6

About 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one

1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 71727368) has the molecular formula C23H19ClFN5O2 and a molecular weight of 451.89 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one
PubChem CID71727368
Molecular FormulaC23H19ClFN5O2
Molecular Weight451.89 g/mol
Exact Mass451.12
IUPAC Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCc1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)ccn1
InChIInChI=1S/C23H19ClFN5O2/c1-14-10-17(4-7-26-14)28-23-27-8-5-20(29-23)15-6-9-30(22(32)12-15)21(13-31)16-2-3-18(24)19(25)11-16/h2-12,21,31H,13H2,1H3,(H,26,27,28,29)/t21-/m1/s1
InChIKeyWZYSLGBCMSEWCH-OAQYLSRUSA-N
XLogP4.13
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one (CID 71727368) is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one is Cc1cc(Nc2nccc(-c3ccn([C@H](CO)c4ccc(Cl)c(F)c4)c(=O)c3)n2)ccn1.
What is the InChIKey of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one?
The InChIKey is WZYSLGBCMSEWCH-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H19ClFN5O2/c1-14-10-17(4-7-26-14)28-23-27-8-5-20(29-23)15-6-9-30(22(32)12-15)21(13-31)16-2-3-18(24)19(25)11-16/h2-12,21,31H,13H2,1H3,(H,26,27,28,29)/t21-/m1/s1.
What are the key properties of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one?
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one has a molecular weight of 451.89 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(2-methyl-4-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 71727368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).