4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine

C24H26FN7 — CID 160807190

About 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine

4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 160807190) has the molecular formula C24H26FN7 and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

• Compound Name: 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine
• PubChem CID: 160807190
• Molecular Formula: C24H26FN7
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.22
• IUPAC Name: 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine
• SMILES: CNc1cc(F)cc2c1[nH]c1nc(Cc3ccc(C)nc3)nc(N3CC[C@@]4(C[C@@H]4N)C3)c12
• InChI: InChI=1S/C24H26FN7/c1-13-3-4-14(11-28-13)7-19-29-22-20(16-8-15(25)9-17(27-2)21(16)31-22)23(30-19)32-6-5-24(12-32)10-18(24)26/h3-4,8-9,11,18,27H,5-7,10,12,26H2,1-2H3,(H,29,30,31)/t18-,24+/m0/s1
• InChIKey: SIYZHTOGADUEJP-MHECFPHRSA-N
• XLogP: 3.51
• TPSA: 95.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine?

The IUPAC name of 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine (CID 160807190) is 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine.

What is the SMILES notation for 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine?

The canonical SMILES for 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Cc3ccc(C)nc3)nc(N3CC[C@@]4(C[C@@H]4N)C3)c12.

What is the InChIKey of 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine?

The InChIKey is SIYZHTOGADUEJP-MHECFPHRSA-N. The full InChI is InChI=1S/C24H26FN7/c1-13-3-4-14(11-28-13)7-19-29-22-20(16-8-15(25)9-17(27-2)21(16)31-22)23(30-19)32-6-5-24(12-32)10-18(24)26/h3-4,8-9,11,18,27H,5-7,10,12,26H2,1-2H3,(H,29,30,31)/t18-,24+/m0/s1.

What are the key properties of 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine?

4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 431.52 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3R)-2-amino-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-N-methyl-2-[(6-methyl-3-pyridinyl)methyl]-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 160807190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).