2-[4-[[3-(aminomethyl)-4-hydroxyphenyl]methyl]piperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-propylpyrimidine-4-carboxamide

C26H35N9O2 — CID 163410004

About 2-[4-[[3-(aminomethyl)-4-hydroxyphenyl]methyl]piperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-propylpyrimidine-4-carboxamide

2-[4-[[3-(aminomethyl)-4-hydroxyphenyl]methyl]piperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-propylpyrimidine-4-carboxamide (PubChem CID 163410004) has the molecular formula C26H35N9O2 and a molecular weight of 505.63 g/mol. Its IUPAC name is 2-[4-[[3-(aminomethyl)-4-hydroxyphenyl]methyl]piperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-propylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[3-(aminomethyl)-4-hydroxyphenyl]methyl]piperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-propylpyrimidine-4-carboxamide
• PubChem CID: 163410004
• Molecular Formula: C26H35N9O2
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.29
• IUPAC Name: 2-[4-[[3-(aminomethyl)-4-hydroxyphenyl]methyl]piperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-propylpyrimidine-4-carboxamide
• SMILES: CCCNC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(Cc3ccc(O)c(CN)c3)CC2)n1
• InChI: InChI=1S/C26H35N9O2/c1-2-7-28-25(37)21-14-23(30-24-13-20(32-33-24)18-4-5-18)31-26(29-21)35-10-8-34(9-11-35)16-17-3-6-22(36)19(12-17)15-27/h3,6,12-14,18,36H,2,4-5,7-11,15-16,27H2,1H3,(H,28,37)(H2,29,30,31,32,33)
• InChIKey: ZRPXHWVFJBFEGX-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 148.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(aminomethyl)-4-hydroxyphenyl]methyl]piperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-propylpyrimidine-4-carboxamide?

The IUPAC name of 2-[4-[[3-(aminomethyl)-4-hydroxyphenyl]methyl]piperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-propylpyrimidine-4-carboxamide (CID 163410004) is 2-[4-[[3-(aminomethyl)-4-hydroxyphenyl]methyl]piperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-propylpyrimidine-4-carboxamide.

What is the SMILES notation for 2-[4-[[3-(aminomethyl)-4-hydroxyphenyl]methyl]piperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-propylpyrimidine-4-carboxamide?

The canonical SMILES for 2-[4-[[3-(aminomethyl)-4-hydroxyphenyl]methyl]piperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-propylpyrimidine-4-carboxamide is CCCNC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(Cc3ccc(O)c(CN)c3)CC2)n1.

What is the InChIKey of 2-[4-[[3-(aminomethyl)-4-hydroxyphenyl]methyl]piperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-propylpyrimidine-4-carboxamide?

The InChIKey is ZRPXHWVFJBFEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O2/c1-2-7-28-25(37)21-14-23(30-24-13-20(32-33-24)18-4-5-18)31-26(29-21)35-10-8-34(9-11-35)16-17-3-6-22(36)19(12-17)15-27/h3,6,12-14,18,36H,2,4-5,7-11,15-16,27H2,1H3,(H,28,37)(H2,29,30,31,32,33).

What are the key properties of 2-[4-[[3-(aminomethyl)-4-hydroxyphenyl]methyl]piperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-propylpyrimidine-4-carboxamide?

2-[4-[[3-(aminomethyl)-4-hydroxyphenyl]methyl]piperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-propylpyrimidine-4-carboxamide has a molecular weight of 505.63 g/mol, XLogP of 2.45, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-(aminomethyl)-4-hydroxyphenyl]methyl]piperazin-1-yl]-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-N-propylpyrimidine-4-carboxamide is sourced from PubChem (CID 163410004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).