5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C28H30N4O3 — CID 159706316

IUPAC5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Cc3ccnc(C4CCC[C@H]4CO)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C28H30N4O3/c29-17-22-16-20(4-5-27(22)35-23-8-12-34-13-9-23)25-7-11-31-28(32-25)15-19-6-10-30-26(14-19)24-3-1-2-21(24)18-33/h4-7,10-11,14,16,21,23-24,33H,1-3,8-9,12-13,15,18H2/t21-,24?/m0/s1
InChIKeyPPRVUQRLKQLNTA-XEGCMXMBSA-N
MW470.57 g/mol
LogP4.43
Rot. Bonds7

About 5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 159706316) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID159706316
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Cc3ccnc(C4CCC[C@H]4CO)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C28H30N4O3/c29-17-22-16-20(4-5-27(22)35-23-8-12-34-13-9-23)25-7-11-31-28(32-25)15-19-6-10-30-26(14-19)24-3-1-2-21(24)18-33/h4-7,10-11,14,16,21,23-24,33H,1-3,8-9,12-13,15,18H2/t21-,24?/m0/s1
InChIKeyPPRVUQRLKQLNTA-XEGCMXMBSA-N
XLogP4.43
TPSA101.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-[[2-(3-methoxycyclopentyl)-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 162138286
5-[2-[[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 169430508
5-[2-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 147598583
5-[2-[[3-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 158933140
5-[2-[[4-[(2-methoxyethylamino)methyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 158557459
5-[2-[[3-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]phenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159864422
5-[2-[[4-(4-methylpiperazin-1-yl)sulfinylphenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;hydrate
CID 159194566
5-[2-[[3-[2-(diethylamino)ethoxy]-4-fluorophenyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 147846784
5-[2-[[5-(3-methoxyazetidin-1-yl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 160584541
5-[2-[[5-fluoro-6-(1-morpholin-4-ylethyl)-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159137789
2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159645836
tert-butyl 4-[2-[5-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]methyl]-2-methoxyphenoxy]ethoxy]butanoate
CID 148807989

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 159706316) is 5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc(Cc3ccnc(C4CCC[C@H]4CO)c3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is PPRVUQRLKQLNTA-XEGCMXMBSA-N. The full InChI is InChI=1S/C28H30N4O3/c29-17-22-16-20(4-5-27(22)35-23-8-12-34-13-9-23)25-7-11-31-28(32-25)15-19-6-10-30-26(14-19)24-3-1-2-21(24)18-33/h4-7,10-11,14,16,21,23-24,33H,1-3,8-9,12-13,15,18H2/t21-,24?/m0/s1.
What are the key properties of 5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 470.57 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-[(2R)-2-(hydroxymethyl)cyclopentyl]-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 159706316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).