2-(3,3-difluoroazetidin-1-yl)-6,7-dimethoxy-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine

C22H31F2N5O2 — CID 122191700

IUPAC2-(3,3-difluoroazetidin-1-yl)-6,7-dimethoxy-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine
SMILESCOc1cc2nc(N3CC(F)(F)C3)nc(NCCCCCN3CCCC3)c2cc1OC
InChIInChI=1S/C22H31F2N5O2/c1-30-18-12-16-17(13-19(18)31-2)26-21(29-14-22(23,24)15-29)27-20(16)25-8-4-3-5-9-28-10-6-7-11-28/h12-13H,3-11,14-15H2,1-2H3,(H,25,26,27)
InChIKeyVRWHKKJVCPPFNN-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.78
Rot. Bonds10

About 2-(3,3-difluoroazetidin-1-yl)-6,7-dimethoxy-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine

2-(3,3-difluoroazetidin-1-yl)-6,7-dimethoxy-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine (PubChem CID 122191700) has the molecular formula C22H31F2N5O2 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-(3,3-difluoroazetidin-1-yl)-6,7-dimethoxy-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(3,3-difluoroazetidin-1-yl)-6,7-dimethoxy-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine
PubChem CID122191700
Molecular FormulaC22H31F2N5O2
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name2-(3,3-difluoroazetidin-1-yl)-6,7-dimethoxy-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine
SMILESCOc1cc2nc(N3CC(F)(F)C3)nc(NCCCCCN3CCCC3)c2cc1OC
InChIInChI=1S/C22H31F2N5O2/c1-30-18-12-16-17(13-19(18)31-2)26-21(29-14-22(23,24)15-29)27-20(16)25-8-4-3-5-9-28-10-6-7-11-28/h12-13H,3-11,14-15H2,1-2H3,(H,25,26,27)
InChIKeyVRWHKKJVCPPFNN-UHFFFAOYSA-N
XLogP3.78
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,3-difluoroazetidin-1-yl)-6,7-dimethoxy-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine?
The IUPAC name of 2-(3,3-difluoroazetidin-1-yl)-6,7-dimethoxy-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine (CID 122191700) is 2-(3,3-difluoroazetidin-1-yl)-6,7-dimethoxy-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine.
What is the SMILES notation for 2-(3,3-difluoroazetidin-1-yl)-6,7-dimethoxy-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine?
The canonical SMILES for 2-(3,3-difluoroazetidin-1-yl)-6,7-dimethoxy-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine is COc1cc2nc(N3CC(F)(F)C3)nc(NCCCCCN3CCCC3)c2cc1OC.
What is the InChIKey of 2-(3,3-difluoroazetidin-1-yl)-6,7-dimethoxy-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine?
The InChIKey is VRWHKKJVCPPFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N5O2/c1-30-18-12-16-17(13-19(18)31-2)26-21(29-14-22(23,24)15-29)27-20(16)25-8-4-3-5-9-28-10-6-7-11-28/h12-13H,3-11,14-15H2,1-2H3,(H,25,26,27).
What are the key properties of 2-(3,3-difluoroazetidin-1-yl)-6,7-dimethoxy-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine?
2-(3,3-difluoroazetidin-1-yl)-6,7-dimethoxy-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine has a molecular weight of 435.52 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoroazetidin-1-yl)-6,7-dimethoxy-N-(5-pyrrolidin-1-ylpentyl)quinazolin-4-amine is sourced from PubChem (CID 122191700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).