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

C25H32F2N6O — CID 163420766

IUPAC2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCCN3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1
InChIInChI=1S/C25H32F2N6O/c1-34-21-17-19-20(16-18(21)6-5-13-32-11-2-3-12-32)29-24(33-14-8-25(26,27)9-15-33)31-23(19)30-22-7-4-10-28-22/h16-17,22,28H,2-4,7-15H2,1H3,(H,29,30,31)
InChIKeyCSDKUKLZGDFMGJ-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.44
Rot. Bonds5

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

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (PubChem CID 163420766) has the molecular formula C25H32F2N6O and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
PubChem CID163420766
Molecular FormulaC25H32F2N6O
Molecular Weight470.57 g/mol
Exact Mass470.26
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCCN3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1
InChIInChI=1S/C25H32F2N6O/c1-34-21-17-19-20(16-18(21)6-5-13-32-11-2-3-12-32)29-24(33-14-8-25(26,27)9-15-33)31-23(19)30-22-7-4-10-28-22/h16-17,22,28H,2-4,7-15H2,1H3,(H,29,30,31)
InChIKeyCSDKUKLZGDFMGJ-UHFFFAOYSA-N
XLogP3.44
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (CID 163420766) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-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-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is COc1cc2c(NC3CCCN3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The InChIKey is CSDKUKLZGDFMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6O/c1-34-21-17-19-20(16-18(21)6-5-13-32-11-2-3-12-32)29-24(33-14-8-25(26,27)9-15-33)31-23(19)30-22-7-4-10-28-22/h16-17,22,28H,2-4,7-15H2,1H3,(H,29,30,31).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine has a molecular weight of 470.57 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 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-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is sourced from PubChem (CID 163420766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).