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

C29H44F2N6O2 — CID 139331172

IUPAC2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCCCN1CCC(Nc2nc(N3CCC(F)(F)CC3)nc3cc(OCCCN4CCCC4)c(OC)cc23)CC1
InChIInChI=1S/C29H44F2N6O2/c1-3-11-35-15-7-22(8-16-35)32-27-23-20-25(38-2)26(39-19-6-14-36-12-4-5-13-36)21-24(23)33-28(34-27)37-17-9-29(30,31)10-18-37/h20-22H,3-19H2,1-2H3,(H,32,33,34)
InChIKeyZLNRWOVWPKMCAQ-UHFFFAOYSA-N
MW546.71 g/mol
LogP5.02
Rot. Bonds11

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

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 139331172) has the molecular formula C29H44F2N6O2 and a molecular weight of 546.71 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID139331172
Molecular FormulaC29H44F2N6O2
Molecular Weight546.71 g/mol
Exact Mass546.35
IUPAC Name2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
SMILESCCCN1CCC(Nc2nc(N3CCC(F)(F)CC3)nc3cc(OCCCN4CCCC4)c(OC)cc23)CC1
InChIInChI=1S/C29H44F2N6O2/c1-3-11-35-15-7-22(8-16-35)32-27-23-20-25(38-2)26(39-19-6-14-36-12-4-5-13-36)21-24(23)33-28(34-27)37-17-9-29(30,31)10-18-37/h20-22H,3-19H2,1-2H3,(H,32,33,34)
InChIKeyZLNRWOVWPKMCAQ-UHFFFAOYSA-N
XLogP5.02
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(1-propylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 139331172) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is CCCN1CCC(Nc2nc(N3CCC(F)(F)CC3)nc3cc(OCCCN4CCCC4)c(OC)cc23)CC1.
What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is ZLNRWOVWPKMCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44F2N6O2/c1-3-11-35-15-7-22(8-16-35)32-27-23-20-25(38-2)26(39-19-6-14-36-12-4-5-13-36)21-24(23)33-28(34-27)37-17-9-29(30,31)10-18-37/h20-22H,3-19H2,1-2H3,(H,32,33,34).
What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?
2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 546.71 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(1-propylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 139331172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).