N-[5-[6-fluoro-8-[methyl(propanoyl)amino]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-7-yl]propanamide

C28H31FN8O3 — CID 130337294

About N-[5-[6-fluoro-8-[methyl(propanoyl)amino]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-7-yl]propanamide

N-[5-[6-fluoro-8-[methyl(propanoyl)amino]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-7-yl]propanamide (PubChem CID 130337294) has the molecular formula C28H31FN8O3 and a molecular weight of 546.61 g/mol. Its IUPAC name is N-[5-[6-fluoro-8-[methyl(propanoyl)amino]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-7-yl]propanamide.

Molecular Properties

• Compound Name: N-[5-[6-fluoro-8-[methyl(propanoyl)amino]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-7-yl]propanamide
• PubChem CID: 130337294
• Molecular Formula: C28H31FN8O3
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-[5-[6-fluoro-8-[methyl(propanoyl)amino]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-7-yl]propanamide
• SMILES: CCC(=O)NC1CN(c2nc(Oc3cnc(C)nc3)nc3[nH]c4c(N(C)C(=O)CC)cc(F)cc4c23)CC12CC2
• InChI: InChI=1S/C28H31FN8O3/c1-5-21(38)32-20-13-37(14-28(20)7-8-28)26-23-18-9-16(29)10-19(36(4)22(39)6-2)24(18)33-25(23)34-27(35-26)40-17-11-30-15(3)31-12-17/h9-12,20H,5-8,13-14H2,1-4H3,(H,32,38)(H,33,34,35)
• InChIKey: JKPJDCCXPGXJQW-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 129.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[6-fluoro-8-[methyl(propanoyl)amino]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-7-yl]propanamide (CID 130337294) is N-[5-[6-fluoro-8-[methyl(propanoyl)amino]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-7-yl]propanamide.

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

The canonical SMILES for N-[5-[6-fluoro-8-[methyl(propanoyl)amino]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-7-yl]propanamide is CCC(=O)NC1CN(c2nc(Oc3cnc(C)nc3)nc3[nH]c4c(N(C)C(=O)CC)cc(F)cc4c23)CC12CC2.

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

The InChIKey is JKPJDCCXPGXJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O3/c1-5-21(38)32-20-13-37(14-28(20)7-8-28)26-23-18-9-16(29)10-19(36(4)22(39)6-2)24(18)33-25(23)34-27(35-26)40-17-11-30-15(3)31-12-17/h9-12,20H,5-8,13-14H2,1-4H3,(H,32,38)(H,33,34,35).

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

N-[5-[6-fluoro-8-[methyl(propanoyl)amino]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-7-yl]propanamide has a molecular weight of 546.61 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-fluoro-8-[methyl(propanoyl)amino]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-7-yl]propanamide is sourced from PubChem (CID 130337294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).