4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide

C32H39N9O3 — CID 122483914

About 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide (PubChem CID 122483914) has the molecular formula C32H39N9O3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide
• PubChem CID: 122483914
• Molecular Formula: C32H39N9O3
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.32
• IUPAC Name: 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide
• SMILES: NCC1CCC(C(=O)N(c2ccc3c(=O)[nH][nH]c3c2)[C@@H](Cc2cccc(-c3cnc(N4CCNCC4)nc3)c2)C(N)=O)CC1
• InChI: InChI=1S/C32H39N9O3/c33-17-20-4-6-22(7-5-20)31(44)41(25-8-9-26-27(16-25)38-39-30(26)43)28(29(34)42)15-21-2-1-3-23(14-21)24-18-36-32(37-19-24)40-12-10-35-11-13-40/h1-3,8-9,14,16,18-20,22,28,35H,4-7,10-13,15,17,33H2,(H2,34,42)(H2,38,39,43)/t20?,22?,28-/m0/s1
• InChIKey: WISGPUHDBNIOEH-FEPYILBSSA-N
• XLogP: 1.92
• TPSA: 179.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide?

The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide (CID 122483914) is 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide?

The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide is NCC1CCC(C(=O)N(c2ccc3c(=O)[nH][nH]c3c2)[C@@H](Cc2cccc(-c3cnc(N4CCNCC4)nc3)c2)C(N)=O)CC1.

What is the InChIKey of 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide?

The InChIKey is WISGPUHDBNIOEH-FEPYILBSSA-N. The full InChI is InChI=1S/C32H39N9O3/c33-17-20-4-6-22(7-5-20)31(44)41(25-8-9-26-27(16-25)38-39-30(26)43)28(29(34)42)15-21-2-1-3-23(14-21)24-18-36-32(37-19-24)40-12-10-35-11-13-40/h1-3,8-9,14,16,18-20,22,28,35H,4-7,10-13,15,17,33H2,(H2,34,42)(H2,38,39,43)/t20?,22?,28-/m0/s1.

What are the key properties of 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide?

4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide has a molecular weight of 597.72 g/mol, XLogP of 1.92, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]propan-2-yl]-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 122483914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).