2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine

C25H23F3N4 — CID 158290075

About 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine

2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine (PubChem CID 158290075) has the molecular formula C25H23F3N4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine
• PubChem CID: 158290075
• Molecular Formula: C25H23F3N4
• Molecular Weight: 436.48 g/mol
• Exact Mass: 436.19
• IUPAC Name: 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine
• SMILES: C[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2cccc(F)c12
• InChI: InChI=1S/C25H23F3N4/c1-12-13-5-7-14(8-6-13)22(12)31-25-21-18(27)3-2-4-20(21)30-24(32-25)17-11-29-23-16(17)9-15(26)10-19(23)28/h2-4,9-14,22,29H,5-8H2,1H3,(H,30,31,32)/t12-,13?,14?,22+/m1/s1
• InChIKey: ADOIMBKPHJPVGG-OWTUZJKRSA-N
• XLogP: 6.43
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.48
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine?

The IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine (CID 158290075) is 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine.

What is the SMILES notation for 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine?

The canonical SMILES for 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine is C[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2cccc(F)c12.

What is the InChIKey of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine?

The InChIKey is ADOIMBKPHJPVGG-OWTUZJKRSA-N. The full InChI is InChI=1S/C25H23F3N4/c1-12-13-5-7-14(8-6-13)22(12)31-25-21-18(27)3-2-4-20(21)30-24(32-25)17-11-29-23-16(17)9-15(26)10-19(23)28/h2-4,9-14,22,29H,5-8H2,1H3,(H,30,31,32)/t12-,13?,14?,22+/m1/s1.

What are the key properties of 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine?

2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine has a molecular weight of 436.48 g/mol, XLogP of 6.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]quinazolin-4-amine is sourced from PubChem (CID 158290075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).