3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile

C23H23N5O3 — CID 71728185

IUPAC3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile
SMILESN#Cc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1
InChIInChI=1S/C23H23N5O3/c24-14-16-2-1-3-18(12-16)21(15-29)28-9-5-17(13-22(28)30)20-4-8-25-23(27-20)26-19-6-10-31-11-7-19/h1-5,8-9,12-13,19,21,29H,6-7,10-11,15H2,(H,25,26,27)
InChIKeyKFQWHXCKZQIVTI-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.35
Rot. Bonds6

About 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile

3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile (PubChem CID 71728185) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile
PubChem CID71728185
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile
SMILESN#Cc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1
InChIInChI=1S/C23H23N5O3/c24-14-16-2-1-3-18(12-16)21(15-29)28-9-5-17(13-22(28)30)20-4-8-25-23(27-20)26-19-6-10-31-11-7-19/h1-5,8-9,12-13,19,21,29H,6-7,10-11,15H2,(H,25,26,27)
InChIKeyKFQWHXCKZQIVTI-UHFFFAOYSA-N
XLogP2.35
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1s)-1-(4-Chloro-3-Fluorophenyl)-2-Hydroxyethyl]-4-[2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrimidin-4-Yl]pyridin-2(1h)-One
CID 71727133
1-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727256
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160623
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160675
1-[1-(3,5-Dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160782
1-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160979
1-[1-(3,4-Difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160981
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-chlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 84973100
2-[1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-5-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridazin-3-one
CID 89784628
1-[1-(3,5-Difluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89794863
1-[1-(3-Chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 89794864

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile?
The IUPAC name of 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile (CID 71728185) is 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile.
What is the SMILES notation for 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile?
The canonical SMILES for 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile is N#Cc1cccc(C(CO)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)c1.
What is the InChIKey of 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile?
The InChIKey is KFQWHXCKZQIVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c24-14-16-2-1-3-18(12-16)21(15-29)28-9-5-17(13-22(28)30)20-4-8-25-23(27-20)26-19-6-10-31-11-7-19/h1-5,8-9,12-13,19,21,29H,6-7,10-11,15H2,(H,25,26,27).
What are the key properties of 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile?
3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile has a molecular weight of 417.47 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-1-[4-[2-(oxan-4-ylamino)pyrimidin-4-yl]-2-oxo-1-pyridinyl]ethyl]benzonitrile is sourced from PubChem (CID 71728185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).