2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile

C24H25N7O2 — CID 66570877

IUPAC2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnc(N4CCCC4)nc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C24H25N7O2/c25-14-18-13-17(3-4-22(18)33-20-6-11-32-12-7-20)21-5-8-26-23(30-21)29-19-15-27-24(28-16-19)31-9-1-2-10-31/h3-5,8,13,15-16,20H,1-2,6-7,9-12H2,(H,26,29,30)
InChIKeyLNCUOJSIWQYOGZ-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.71
Rot. Bonds6

About 2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile

2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile (PubChem CID 66570877) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile
PubChem CID66570877
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnc(N4CCCC4)nc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C24H25N7O2/c25-14-18-13-17(3-4-22(18)33-20-6-11-32-12-7-20)21-5-8-26-23(30-21)29-19-15-27-24(28-16-19)31-9-1-2-10-31/h3-5,8,13,15-16,20H,1-2,6-7,9-12H2,(H,26,29,30)
InChIKeyLNCUOJSIWQYOGZ-UHFFFAOYSA-N
XLogP3.71
TPSA109.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile with MolForge

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Related Compounds

2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 66570879
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
CID 66571025
5-[2-(4-aminoanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114718
2-(oxan-4-yloxy)-5-[2-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 66571512
5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114575
5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile
CID 138561764
5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71295372
2-(oxan-4-yloxy)-5-[2-[(2-pyridin-3-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 66571459
2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 71295114
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 67114658
N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 67115599

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile (CID 66570877) is 2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnc(N4CCCC4)nc3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is LNCUOJSIWQYOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c25-14-18-13-17(3-4-22(18)33-20-6-11-32-12-7-20)21-5-8-26-23(30-21)29-19-15-27-24(28-16-19)31-9-1-2-10-31/h3-5,8,13,15-16,20H,1-2,6-7,9-12H2,(H,26,29,30).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 443.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 66570877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).