1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,4-dimethylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one

C22H20ClFN6O2 — CID 71726759

IUPAC1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,4-dimethylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCc1cnn(C)c1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIInChI=1S/C22H20ClFN6O2/c1-13-11-26-29(2)21(13)28-22-25-7-5-18(27-22)14-6-8-30(20(32)10-14)19(12-31)15-3-4-16(23)17(24)9-15/h3-11,19,31H,12H2,1-2H3,(H,25,27,28)/t19-/m1/s1
InChIKeyINVRSYCADICXRH-LJQANCHMSA-N
MW454.89 g/mol
LogP3.47
Rot. Bonds6

About 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,4-dimethylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one

1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,4-dimethylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 71726759) has the molecular formula C22H20ClFN6O2 and a molecular weight of 454.89 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,4-dimethylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,4-dimethylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one
PubChem CID71726759
Molecular FormulaC22H20ClFN6O2
Molecular Weight454.89 g/mol
Exact Mass454.13
IUPAC Name1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,4-dimethylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCc1cnn(C)c1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIInChI=1S/C22H20ClFN6O2/c1-13-11-26-29(2)21(13)28-22-25-7-5-18(27-22)14-6-8-30(20(32)10-14)19(12-31)15-3-4-16(23)17(24)9-15/h3-11,19,31H,12H2,1-2H3,(H,25,27,28)/t19-/m1/s1
InChIKeyINVRSYCADICXRH-LJQANCHMSA-N
XLogP3.47
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,4-dimethylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,4-dimethylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one (CID 71726759) is 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,4-dimethylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,4-dimethylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,4-dimethylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one is Cc1cnn(C)c1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1.
What is the InChIKey of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,4-dimethylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The InChIKey is INVRSYCADICXRH-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20ClFN6O2/c1-13-11-26-29(2)21(13)28-22-25-7-5-18(27-22)14-6-8-30(20(32)10-14)19(12-31)15-3-4-16(23)17(24)9-15/h3-11,19,31H,12H2,1-2H3,(H,25,27,28)/t19-/m1/s1.
What are the key properties of 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,4-dimethylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one?
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,4-dimethylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one has a molecular weight of 454.89 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(1,4-dimethylpyrazol-5-yl)amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 71726759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).