2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile

C23H25N7O2 — CID 71295235

IUPAC2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C4CCNC4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C23H25N7O2/c24-12-17-11-16(1-2-22(17)32-20-5-9-31-10-6-20)21-4-8-26-23(29-21)28-18-13-27-30(15-18)19-3-7-25-14-19/h1-2,4,8,11,13,15,19-20,25H,3,5-7,9-10,14H2,(H,26,28,29)
InChIKeyCIBVSEISWWXHEO-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.05
Rot. Bonds6

About 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile

2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile (PubChem CID 71295235) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile
PubChem CID71295235
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C4CCNC4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C23H25N7O2/c24-12-17-11-16(1-2-22(17)32-20-5-9-31-10-6-20)21-4-8-26-23(29-21)28-18-13-27-30(15-18)19-3-7-25-14-19/h1-2,4,8,11,13,15,19-20,25H,3,5-7,9-10,14H2,(H,26,28,29)
InChIKeyCIBVSEISWWXHEO-UHFFFAOYSA-N
XLogP3.05
TPSA109.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile (CID 71295235) is 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(C4CCNC4)c3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is CIBVSEISWWXHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c24-12-17-11-16(1-2-22(17)32-20-5-9-31-10-6-20)21-4-8-26-23(29-21)28-18-13-27-30(15-18)19-3-7-25-14-19/h1-2,4,8,11,13,15,19-20,25H,3,5-7,9-10,14H2,(H,26,28,29).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 431.50 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 71295235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).