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

C26H34F2N6O — CID 163856432

IUPAC2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCNCC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1
InChIInChI=1S/C26H34F2N6O/c1-35-23-18-21-22(17-19(23)5-4-14-33-12-2-3-13-33)31-25(34-15-8-26(27,28)9-16-34)32-24(21)30-20-6-10-29-11-7-20/h17-18,20,29H,2-3,6-16H2,1H3,(H,30,31,32)
InChIKeyWFDBJZRKSKHNDF-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.49
Rot. Bonds5

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

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (PubChem CID 163856432) has the molecular formula C26H34F2N6O and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
PubChem CID163856432
Molecular FormulaC26H34F2N6O
Molecular Weight484.60 g/mol
Exact Mass484.28
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCNCC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1
InChIInChI=1S/C26H34F2N6O/c1-35-23-18-21-22(17-19(23)5-4-14-33-12-2-3-13-33)31-25(34-15-8-26(27,28)9-16-34)32-24(21)30-20-6-10-29-11-7-20/h17-18,20,29H,2-3,6-16H2,1H3,(H,30,31,32)
InChIKeyWFDBJZRKSKHNDF-UHFFFAOYSA-N
XLogP3.49
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.49
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-piperidin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (CID 163856432) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-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-piperidin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is COc1cc2c(NC3CCNCC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
The InChIKey is WFDBJZRKSKHNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N6O/c1-35-23-18-21-22(17-19(23)5-4-14-33-12-2-3-13-33)31-25(34-15-8-26(27,28)9-16-34)32-24(21)30-20-6-10-29-11-7-20/h17-18,20,29H,2-3,6-16H2,1H3,(H,30,31,32).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine has a molecular weight of 484.60 g/mol, XLogP of 3.49, 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-piperidin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is sourced from PubChem (CID 163856432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).