2-(cyclopropylmethoxy)-5-[2-(4-fluoro-3-pyrrolidin-3-yloxyanilino)pyrimidin-4-yl]benzonitrile

C25H24FN5O2 — CID 67114522

IUPAC2-(cyclopropylmethoxy)-5-[2-(4-fluoro-3-pyrrolidin-3-yloxyanilino)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(F)c(OC4CCNC4)c3)n2)ccc1OCC1CC1
InChIInChI=1S/C25H24FN5O2/c26-21-5-4-19(12-24(21)33-20-7-9-28-14-20)30-25-29-10-8-22(31-25)17-3-6-23(18(11-17)13-27)32-15-16-1-2-16/h3-6,8,10-12,16,20,28H,1-2,7,9,14-15H2,(H,29,30,31)
InChIKeyADIZNFICJNWZBL-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.43
Rot. Bonds8

About 2-(cyclopropylmethoxy)-5-[2-(4-fluoro-3-pyrrolidin-3-yloxyanilino)pyrimidin-4-yl]benzonitrile

2-(cyclopropylmethoxy)-5-[2-(4-fluoro-3-pyrrolidin-3-yloxyanilino)pyrimidin-4-yl]benzonitrile (PubChem CID 67114522) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-5-[2-(4-fluoro-3-pyrrolidin-3-yloxyanilino)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-5-[2-(4-fluoro-3-pyrrolidin-3-yloxyanilino)pyrimidin-4-yl]benzonitrile
PubChem CID67114522
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name2-(cyclopropylmethoxy)-5-[2-(4-fluoro-3-pyrrolidin-3-yloxyanilino)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(F)c(OC4CCNC4)c3)n2)ccc1OCC1CC1
InChIInChI=1S/C25H24FN5O2/c26-21-5-4-19(12-24(21)33-20-7-9-28-14-20)30-25-29-10-8-22(31-25)17-3-6-23(18(11-17)13-27)32-15-16-1-2-16/h3-6,8,10-12,16,20,28H,1-2,7,9,14-15H2,(H,29,30,31)
InChIKeyADIZNFICJNWZBL-UHFFFAOYSA-N
XLogP4.43
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-5-[2-(4-fluoro-3-pyrrolidin-3-yloxyanilino)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(cyclopropylmethoxy)-5-[2-(4-fluoro-3-pyrrolidin-3-yloxyanilino)pyrimidin-4-yl]benzonitrile (CID 67114522) is 2-(cyclopropylmethoxy)-5-[2-(4-fluoro-3-pyrrolidin-3-yloxyanilino)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(cyclopropylmethoxy)-5-[2-(4-fluoro-3-pyrrolidin-3-yloxyanilino)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(cyclopropylmethoxy)-5-[2-(4-fluoro-3-pyrrolidin-3-yloxyanilino)pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(F)c(OC4CCNC4)c3)n2)ccc1OCC1CC1.
What is the InChIKey of 2-(cyclopropylmethoxy)-5-[2-(4-fluoro-3-pyrrolidin-3-yloxyanilino)pyrimidin-4-yl]benzonitrile?
The InChIKey is ADIZNFICJNWZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c26-21-5-4-19(12-24(21)33-20-7-9-28-14-20)30-25-29-10-8-22(31-25)17-3-6-23(18(11-17)13-27)32-15-16-1-2-16/h3-6,8,10-12,16,20,28H,1-2,7,9,14-15H2,(H,29,30,31).
What are the key properties of 2-(cyclopropylmethoxy)-5-[2-(4-fluoro-3-pyrrolidin-3-yloxyanilino)pyrimidin-4-yl]benzonitrile?
2-(cyclopropylmethoxy)-5-[2-(4-fluoro-3-pyrrolidin-3-yloxyanilino)pyrimidin-4-yl]benzonitrile has a molecular weight of 445.50 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-5-[2-(4-fluoro-3-pyrrolidin-3-yloxyanilino)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 67114522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).