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

C26H28N8O3 — CID 163203727

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

6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(3-formyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide (PubChem CID 163203727) has the molecular formula C26H28N8O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(3-formyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(3-formyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide
• PubChem CID: 163203727
• Molecular Formula: C26H28N8O3
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.23
• IUPAC Name: 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(3-formyl-4-hydroxyphenyl)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=O)c3)CC2)n1
• InChI: InChI=1S/C26H28N8O3/c1-2-7-27-25(37)21-14-23(29-24-13-20(31-32-24)18-4-5-18)30-26(28-21)34-10-8-33(9-11-34)15-17-3-6-22(36)19(12-17)16-35/h1,3,6,12-14,16,18,36H,4-5,7-11,15H2,(H,27,37)(H2,28,29,30,31,32)
• InChIKey: OXGRFXKIQSJOAW-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 139.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(3-formyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide?

The IUPAC name of 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(3-formyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide (CID 163203727) is 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(3-formyl-4-hydroxyphenyl)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-[(3-formyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide?

The canonical SMILES for 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(3-formyl-4-hydroxyphenyl)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=O)c3)CC2)n1.

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

The InChIKey is OXGRFXKIQSJOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O3/c1-2-7-27-25(37)21-14-23(29-24-13-20(31-32-24)18-4-5-18)30-26(28-21)34-10-8-33(9-11-34)15-17-3-6-22(36)19(12-17)16-35/h1,3,6,12-14,16,18,36H,4-5,7-11,15H2,(H,27,37)(H2,28,29,30,31,32).

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

6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(3-formyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 2.02, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(3-formyl-4-hydroxyphenyl)methyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide is sourced from PubChem (CID 163203727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).