N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide

C29H39N9O — CID 71035100

About N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide

N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide (PubChem CID 71035100) has the molecular formula C29H39N9O and a molecular weight of 529.69 g/mol. Its IUPAC name is N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
• PubChem CID: 71035100
• Molecular Formula: C29H39N9O
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.33
• IUPAC Name: N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(C)(C)N)c2)cc1N1C=C(c2cnn(C)c2C)NN1
• InChI: InChI=1S/C29H39N9O/c1-19-7-8-21(13-27(19)38-18-26(33-34-38)25-17-31-36(6)20(25)2)28(39)32-23-14-22(29(3,4)30)15-24(16-23)37-11-9-35(5)10-12-37/h7-8,13-18,33-34H,9-12,30H2,1-6H3,(H,32,39)
• InChIKey: XNZMYHOUELMOPU-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 106.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?

The IUPAC name of N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide (CID 71035100) is N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide.

What is the SMILES notation for N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?

The canonical SMILES for N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(C)(C)N)c2)cc1N1C=C(c2cnn(C)c2C)NN1.

What is the InChIKey of N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?

The InChIKey is XNZMYHOUELMOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N9O/c1-19-7-8-21(13-27(19)38-18-26(33-34-38)25-17-31-36(6)20(25)2)28(39)32-23-14-22(29(3,4)30)15-24(16-23)37-11-9-35(5)10-12-37/h7-8,13-18,33-34H,9-12,30H2,1-6H3,(H,32,39).

What are the key properties of N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide?

N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide has a molecular weight of 529.69 g/mol, XLogP of 3.06, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-aminopropan-2-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide is sourced from PubChem (CID 71035100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).