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

C28H26FN9 — CID 155756991

IUPAC2-[6-[6-[(6-fluoro-3-pyridinyl)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)nc4)nc3)nc3ccccc23)n[nH]1
InChIInChI=1S/C28H26FN9/c1-17-10-25(36-35-17)33-28-22-4-2-3-5-23(22)32-27(34-28)19-7-9-26(31-13-19)37-15-20-11-21(16-37)38(20)14-18-6-8-24(29)30-12-18/h2-10,12-13,20-21H,11,14-16H2,1H3,(H2,32,33,34,35,36)
InChIKeyPENONLKBPVEQHS-UHFFFAOYSA-N
MW507.58 g/mol
LogP4.46
Rot. Bonds6

About 2-[6-[6-[(6-fluoro-3-pyridinyl)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-[(6-fluoro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine (PubChem CID 155756991) has the molecular formula C28H26FN9 and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-[6-[6-[(6-fluoro-3-pyridinyl)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-[(6-fluoro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
PubChem CID155756991
Molecular FormulaC28H26FN9
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC Name2-[6-[6-[(6-fluoro-3-pyridinyl)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)nc4)nc3)nc3ccccc23)n[nH]1
InChIInChI=1S/C28H26FN9/c1-17-10-25(36-35-17)33-28-22-4-2-3-5-23(22)32-27(34-28)19-7-9-26(31-13-19)37-15-20-11-21(16-37)38(20)14-18-6-8-24(29)30-12-18/h2-10,12-13,20-21H,11,14-16H2,1H3,(H2,32,33,34,35,36)
InChIKeyPENONLKBPVEQHS-UHFFFAOYSA-N
XLogP4.46
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[(6-fluoro-3-pyridinyl)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-[(6-fluoro-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine (CID 155756991) is 2-[6-[6-[(6-fluoro-3-pyridinyl)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-[(6-fluoro-3-pyridinyl)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-[(6-fluoro-3-pyridinyl)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)nc4)nc3)nc3ccccc23)n[nH]1.
What is the InChIKey of 2-[6-[6-[(6-fluoro-3-pyridinyl)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 PENONLKBPVEQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN9/c1-17-10-25(36-35-17)33-28-22-4-2-3-5-23(22)32-27(34-28)19-7-9-26(31-13-19)37-15-20-11-21(16-37)38(20)14-18-6-8-24(29)30-12-18/h2-10,12-13,20-21H,11,14-16H2,1H3,(H2,32,33,34,35,36).
What are the key properties of 2-[6-[6-[(6-fluoro-3-pyridinyl)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-[(6-fluoro-3-pyridinyl)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 507.58 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[(6-fluoro-3-pyridinyl)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 155756991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).