2-[6-[6-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine

C29H27FN8 — CID 155756964

IUPAC2-[6-[6-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
SMILESCc1cc(Nc2nc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(F)cc4)nc3)nc3ccccc23)n[nH]1
InChIInChI=1S/C29H27FN8/c1-18-12-26(36-35-18)33-29-24-4-2-3-5-25(24)32-28(34-29)20-8-11-27(31-14-20)37-16-22-13-23(17-37)38(22)15-19-6-9-21(30)10-7-19/h2-12,14,22-23H,13,15-17H2,1H3,(H2,32,33,34,35,36)
InChIKeyBUAAZYVDRJXXAW-UHFFFAOYSA-N
MW506.59 g/mol
LogP5.07
Rot. Bonds6

About 2-[6-[6-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine

2-[6-[6-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine (PubChem CID 155756964) has the molecular formula C29H27FN8 and a molecular weight of 506.59 g/mol. Its IUPAC name is 2-[6-[6-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[6-[6-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
PubChem CID155756964
Molecular FormulaC29H27FN8
Molecular Weight506.59 g/mol
Exact Mass506.23
IUPAC Name2-[6-[6-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
SMILESCc1cc(Nc2nc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(F)cc4)nc3)nc3ccccc23)n[nH]1
InChIInChI=1S/C29H27FN8/c1-18-12-26(36-35-18)33-29-24-4-2-3-5-25(24)32-28(34-29)20-8-11-27(31-14-20)37-16-22-13-23(17-37)38(22)15-19-6-9-21(30)10-7-19/h2-12,14,22-23H,13,15-17H2,1H3,(H2,32,33,34,35,36)
InChIKeyBUAAZYVDRJXXAW-UHFFFAOYSA-N
XLogP5.07
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[6-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)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-[6-[6-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
The IUPAC name of 2-[6-[6-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine (CID 155756964) is 2-[6-[6-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine.
What is the SMILES notation for 2-[6-[6-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
The canonical SMILES for 2-[6-[6-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine is Cc1cc(Nc2nc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(F)cc4)nc3)nc3ccccc23)n[nH]1.
What is the InChIKey of 2-[6-[6-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
The InChIKey is BUAAZYVDRJXXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8/c1-18-12-26(36-35-18)33-29-24-4-2-3-5-25(24)32-28(34-29)20-8-11-27(31-14-20)37-16-22-13-23(17-37)38(22)15-19-6-9-21(30)10-7-19/h2-12,14,22-23H,13,15-17H2,1H3,(H2,32,33,34,35,36).
What are the key properties of 2-[6-[6-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine?
2-[6-[6-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine has a molecular weight of 506.59 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine is sourced from PubChem (CID 155756964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).