2-amino-N-[4-[(7R)-7-(3-amino-2-oxopropyl)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylacetamide

C27H30FN9O3 — CID 159912740

About 2-amino-N-[4-[(7R)-7-(3-amino-2-oxopropyl)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylacetamide

2-amino-N-[4-[(7R)-7-(3-amino-2-oxopropyl)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylacetamide (PubChem CID 159912740) has the molecular formula C27H30FN9O3 and a molecular weight of 547.60 g/mol. Its IUPAC name is 2-amino-N-[4-[(7R)-7-(3-amino-2-oxopropyl)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-amino-N-[4-[(7R)-7-(3-amino-2-oxopropyl)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylacetamide
• PubChem CID: 159912740
• Molecular Formula: C27H30FN9O3
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.25
• IUPAC Name: 2-amino-N-[4-[(7R)-7-(3-amino-2-oxopropyl)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylacetamide
• SMILES: Cc1ncc(Oc2nc(N3C[C@H](CC(=O)CN)C4(CC4)C3)c3c(n2)[nH]c2c(N(C)C(=O)CN)cc(F)cc23)cn1
• InChI: InChI=1S/C27H30FN9O3/c1-14-31-10-18(11-32-14)40-26-34-24-22(19-6-16(28)7-20(23(19)33-24)36(2)21(39)9-30)25(35-26)37-12-15(5-17(38)8-29)27(13-37)3-4-27/h6-7,10-11,15H,3-5,8-9,12-13,29-30H2,1-2H3,(H,33,34,35)/t15-/m0/s1
• InChIKey: PHENCXZWUDLXGP-HNNXBMFYSA-N
• XLogP: 2.20
• TPSA: 169.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[(7R)-7-(3-amino-2-oxopropyl)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylacetamide?

The IUPAC name of 2-amino-N-[4-[(7R)-7-(3-amino-2-oxopropyl)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylacetamide (CID 159912740) is 2-amino-N-[4-[(7R)-7-(3-amino-2-oxopropyl)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylacetamide.

What is the SMILES notation for 2-amino-N-[4-[(7R)-7-(3-amino-2-oxopropyl)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylacetamide?

The canonical SMILES for 2-amino-N-[4-[(7R)-7-(3-amino-2-oxopropyl)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylacetamide is Cc1ncc(Oc2nc(N3C[C@H](CC(=O)CN)C4(CC4)C3)c3c(n2)[nH]c2c(N(C)C(=O)CN)cc(F)cc23)cn1.

What is the InChIKey of 2-amino-N-[4-[(7R)-7-(3-amino-2-oxopropyl)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylacetamide?

The InChIKey is PHENCXZWUDLXGP-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H30FN9O3/c1-14-31-10-18(11-32-14)40-26-34-24-22(19-6-16(28)7-20(23(19)33-24)36(2)21(39)9-30)25(35-26)37-12-15(5-17(38)8-29)27(13-37)3-4-27/h6-7,10-11,15H,3-5,8-9,12-13,29-30H2,1-2H3,(H,33,34,35)/t15-/m0/s1.

What are the key properties of 2-amino-N-[4-[(7R)-7-(3-amino-2-oxopropyl)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylacetamide?

2-amino-N-[4-[(7R)-7-(3-amino-2-oxopropyl)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylacetamide has a molecular weight of 547.60 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[4-[(7R)-7-(3-amino-2-oxopropyl)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylacetamide is sourced from PubChem (CID 159912740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).