6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide

C26H30N8O2 — CID 163359790

About 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide

6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide (PubChem CID 163359790) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide
• PubChem CID: 163359790
• Molecular Formula: C26H30N8O2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.25
• IUPAC Name: 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide
• SMILES: C#CCNC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(Cc3ccc(O)c(C)c3)CC2)n1
• InChI: InChI=1S/C26H30N8O2/c1-3-8-27-25(36)21-15-23(29-24-14-20(31-32-24)19-5-6-19)30-26(28-21)34-11-9-33(10-12-34)16-18-4-7-22(35)17(2)13-18/h1,4,7,13-15,19,35H,5-6,8-12,16H2,2H3,(H,27,36)(H2,28,29,30,31,32)
• InChIKey: VCHMYWXCLCHLBE-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 122.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide?

The IUPAC name of 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide (CID 163359790) is 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide?

The canonical SMILES for 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide is C#CCNC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(Cc3ccc(O)c(C)c3)CC2)n1.

What is the InChIKey of 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide?

The InChIKey is VCHMYWXCLCHLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-3-8-27-25(36)21-15-23(29-24-14-20(31-32-24)19-5-6-19)30-26(28-21)34-11-9-33(10-12-34)16-18-4-7-22(35)17(2)13-18/h1,4,7,13-15,19,35H,5-6,8-12,16H2,2H3,(H,27,36)(H2,28,29,30,31,32).

What are the key properties of 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide?

6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(4-hydroxy-3-methylphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide is sourced from PubChem (CID 163359790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).