4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine

C23H26FN9O — CID 155371004

About 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine

4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 155371004) has the molecular formula C23H26FN9O and a molecular weight of 463.52 g/mol. Its IUPAC name is 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

• Compound Name: 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
• PubChem CID: 155371004
• Molecular Formula: C23H26FN9O
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.22
• IUPAC Name: 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
• SMILES: CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(N(C)C)nc3)nc(N3C[C@H](N)C4(CC4)C3)c12
• InChI: InChI=1S/C23H26FN9O/c1-26-15-7-12(24)6-14-17-19(29-18(14)15)30-22(34-13-8-27-21(28-9-13)32(2)3)31-20(17)33-10-16(25)23(11-33)4-5-23/h6-9,16,26H,4-5,10-11,25H2,1-3H3,(H,29,30,31)/t16-/m0/s1
• InChIKey: IBQYAEJRLVCLSZ-INIZCTEOSA-N
• XLogP: 2.87
• TPSA: 121.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?

The IUPAC name of 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (CID 155371004) is 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine.

What is the SMILES notation for 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?

The canonical SMILES for 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(N(C)C)nc3)nc(N3C[C@H](N)C4(CC4)C3)c12.

What is the InChIKey of 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?

The InChIKey is IBQYAEJRLVCLSZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26FN9O/c1-26-15-7-12(24)6-14-17-19(29-18(14)15)30-22(34-13-8-27-21(28-9-13)32(2)3)31-20(17)33-10-16(25)23(11-33)4-5-23/h6-9,16,26H,4-5,10-11,25H2,1-3H3,(H,29,30,31)/t16-/m0/s1.

What are the key properties of 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?

4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 463.52 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]-2-[2-(dimethylamino)pyrimidin-5-yl]oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 155371004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).