2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine

C25H31F2N5O2 — CID 163420765

IUPAC2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCOC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1
InChIInChI=1S/C25H31F2N5O2/c1-33-22-16-20-21(15-18(22)5-4-11-31-9-2-3-10-31)29-24(32-12-7-25(26,27)8-13-32)30-23(20)28-19-6-14-34-17-19/h15-16,19H,2-3,6-14,17H2,1H3,(H,28,29,30)
InChIKeyHRYRTCAWPRYIPD-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.52
Rot. Bonds5

About 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (PubChem CID 163420765) has the molecular formula C25H31F2N5O2 and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
PubChem CID163420765
Molecular FormulaC25H31F2N5O2
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCOC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1
InChIInChI=1S/C25H31F2N5O2/c1-33-22-16-20-21(15-18(22)5-4-11-31-9-2-3-10-31)29-24(32-12-7-25(26,27)8-13-32)30-23(20)28-19-6-14-34-17-19/h15-16,19H,2-3,6-14,17H2,1H3,(H,28,29,30)
InChIKeyHRYRTCAWPRYIPD-UHFFFAOYSA-N
XLogP3.52
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (CID 163420765) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is COc1cc2c(NC3CCOC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The InChIKey is HRYRTCAWPRYIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O2/c1-33-22-16-20-21(15-18(22)5-4-11-31-9-2-3-10-31)29-24(32-12-7-25(26,27)8-13-32)30-23(20)28-19-6-14-34-17-19/h15-16,19H,2-3,6-14,17H2,1H3,(H,28,29,30).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine has a molecular weight of 471.55 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is sourced from PubChem (CID 163420765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).