6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide

C32H28N8O3 — CID 156812223

About 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide

6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide (PubChem CID 156812223) has the molecular formula C32H28N8O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide
• PubChem CID: 156812223
• Molecular Formula: C32H28N8O3
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.23
• IUPAC Name: 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide
• SMILES: C=CC(=O)N1CCN(c2cc(C(=O)Nc3cc(O)cc4ccccc34)nc(-c3cccc4cnn(C)c34)n2)C[C@@H]1CC#N
• InChI: InChI=1S/C32H28N8O3/c1-3-29(42)40-14-13-39(19-22(40)11-12-33)28-17-27(32(43)36-26-16-23(41)15-20-7-4-5-9-24(20)26)35-31(37-28)25-10-6-8-21-18-34-38(2)30(21)25/h3-10,15-18,22,41H,1,11,13-14,19H2,2H3,(H,36,43)/t22-/m0/s1
• InChIKey: XXSUMKYMMPAOQE-QFIPXVFZSA-N
• XLogP: 4.26
• TPSA: 140.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide?

The IUPAC name of 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide (CID 156812223) is 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide is C=CC(=O)N1CCN(c2cc(C(=O)Nc3cc(O)cc4ccccc34)nc(-c3cccc4cnn(C)c34)n2)C[C@@H]1CC#N.

What is the InChIKey of 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide?

The InChIKey is XXSUMKYMMPAOQE-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H28N8O3/c1-3-29(42)40-14-13-39(19-22(40)11-12-33)28-17-27(32(43)36-26-16-23(41)15-20-7-4-5-9-24(20)26)35-31(37-28)25-10-6-8-21-18-34-38(2)30(21)25/h3-10,15-18,22,41H,1,11,13-14,19H2,2H3,(H,36,43)/t22-/m0/s1.

What are the key properties of 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide?

6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide has a molecular weight of 572.63 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-(1-methylindazol-7-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 156812223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).