4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-quinazolin-7-yloxy-9H-pyrimido[4,5-b]indol-8-amine

C25H23FN8O — CID 90066576

About 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-quinazolin-7-yloxy-9H-pyrimido[4,5-b]indol-8-amine

4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-quinazolin-7-yloxy-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 90066576) has the molecular formula C25H23FN8O and a molecular weight of 470.51 g/mol. Its IUPAC name is 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-quinazolin-7-yloxy-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

• Compound Name: 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-quinazolin-7-yloxy-9H-pyrimido[4,5-b]indol-8-amine
• PubChem CID: 90066576
• Molecular Formula: C25H23FN8O
• Molecular Weight: 470.51 g/mol
• Exact Mass: 470.20
• IUPAC Name: 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-quinazolin-7-yloxy-9H-pyrimido[4,5-b]indol-8-amine
• SMILES: CNc1cc(F)cc2c1[nH]c1nc(Oc3ccc4cncnc4c3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12
• InChI: InChI=1S/C25H23FN8O/c1-28-20-6-14(26)5-17-21-23(31-22(17)20)32-25(33-24(21)34-10-13-4-15(34)7-18(13)27)35-16-3-2-12-9-29-11-30-19(12)8-16/h2-3,5-6,8-9,11,13,15,18,28H,4,7,10,27H2,1H3,(H,31,32,33)/t13-,15-,18-/m1/s1
• InChIKey: PHNXXFSWMYVQQK-DDUZABMNSA-N
• XLogP: 3.95
• TPSA: 117.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.51
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-quinazolin-7-yloxy-9H-pyrimido[4,5-b]indol-8-amine?

The IUPAC name of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-quinazolin-7-yloxy-9H-pyrimido[4,5-b]indol-8-amine (CID 90066576) is 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-quinazolin-7-yloxy-9H-pyrimido[4,5-b]indol-8-amine.

What is the SMILES notation for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-quinazolin-7-yloxy-9H-pyrimido[4,5-b]indol-8-amine?

The canonical SMILES for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-quinazolin-7-yloxy-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3ccc4cncnc4c3)nc(N3C[C@H]4C[C@@H]3C[C@H]4N)c12.

What is the InChIKey of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-quinazolin-7-yloxy-9H-pyrimido[4,5-b]indol-8-amine?

The InChIKey is PHNXXFSWMYVQQK-DDUZABMNSA-N. The full InChI is InChI=1S/C25H23FN8O/c1-28-20-6-14(26)5-17-21-23(31-22(17)20)32-25(33-24(21)34-10-13-4-15(34)7-18(13)27)35-16-3-2-12-9-29-11-30-19(12)8-16/h2-3,5-6,8-9,11,13,15,18,28H,4,7,10,27H2,1H3,(H,31,32,33)/t13-,15-,18-/m1/s1.

What are the key properties of 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-quinazolin-7-yloxy-9H-pyrimido[4,5-b]indol-8-amine?

4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-quinazolin-7-yloxy-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 470.51 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-N-methyl-2-quinazolin-7-yloxy-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 90066576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).