6-[(3S)-3-(1-cyanoethenyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-4-carboxamide

C₂₇H₂₆N₈O₃ — CID 156812122

About 6-[(3S)-3-(1-cyanoethenyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-4-carboxamide

6-[(3S)-3-(1-cyanoethenyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-4-carboxamide (PubChem CID 156812122) has the molecular formula C₂₇H₂₆N₈O₃ and a molecular weight of 510.56 g/mol. Its IUPAC name is 6-[(3S)-3-(1-cyanoethenyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(3S)-3-(1-cyanoethenyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-4-carboxamide
• PubChem CID: 156812122
• Molecular Formula: C₂₇H₂₆N₈O₃
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.21
• IUPAC Name: 6-[(3S)-3-(1-cyanoethenyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-4-carboxamide
• SMILES: C=C(C#N)[C@H]1CN(c2cc(C(=O)Nc3cc(O)cc4ccccc34)nc(OCc3cnn(C)c3)n2)CCN1
• InChI: InChI=1S/C27H26N8O3/c1-17(12-28)24-15-35(8-7-29-24)25-11-23(32-27(33-25)38-16-18-13-30-34(2)14-18)26(37)31-22-10-20(36)9-19-5-3-4-6-21(19)22/h3-6,9-11,13-14,24,29,36H,1,7-8,15-16H2,2H3,(H,31,37)/t24-/m1/s1
• InChIKey: NTJVEKADNAZMSL-XMMPIXPASA-N
• XLogP: 2.76
• TPSA: 141.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(1-cyanoethenyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(3S)-3-(1-cyanoethenyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-4-carboxamide (CID 156812122) is 6-[(3S)-3-(1-cyanoethenyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(3S)-3-(1-cyanoethenyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(3S)-3-(1-cyanoethenyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-4-carboxamide is C=C(C#N)[C@H]1CN(c2cc(C(=O)Nc3cc(O)cc4ccccc34)nc(OCc3cnn(C)c3)n2)CCN1.

What is the InChIKey of 6-[(3S)-3-(1-cyanoethenyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-4-carboxamide?

The InChIKey is NTJVEKADNAZMSL-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26N8O3/c1-17(12-28)24-15-35(8-7-29-24)25-11-23(32-27(33-25)38-16-18-13-30-34(2)14-18)26(37)31-22-10-20(36)9-19-5-3-4-6-21(19)22/h3-6,9-11,13-14,24,29,36H,1,7-8,15-16H2,2H3,(H,31,37)/t24-/m1/s1.

What are the key properties of 6-[(3S)-3-(1-cyanoethenyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-4-carboxamide?

6-[(3S)-3-(1-cyanoethenyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-4-carboxamide has a molecular weight of 510.56 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-(1-cyanoethenyl)piperazin-1-yl]-N-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrazol-4-yl)methoxy]pyrimidine-4-carboxamide is sourced from PubChem (CID 156812122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156812122 — identifiers, structure, computed properties (public domain)

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