3-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide

C30H40N6O2 — CID 161282737

About 3-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide

3-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 161282737) has the molecular formula C30H40N6O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is 3-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 161282737
• Molecular Formula: C30H40N6O2
• Molecular Weight: 516.69 g/mol
• Exact Mass: 516.32
• IUPAC Name: 3-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide
• SMILES: C=CC(=O)C[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C4(C)CCN(C5CC5)CC4)cc3)n2)[C@@H]1C
• InChI: InChI=1S/C30H40N6O2/c1-4-25(37)18-21-6-5-15-36(20(21)2)26-19-32-27(28(31)38)29(34-26)33-23-9-7-22(8-10-23)30(3)13-16-35(17-14-30)24-11-12-24/h4,7-10,19-21,24H,1,5-6,11-18H2,2-3H3,(H2,31,38)(H,33,34)/t20-,21+/m1/s1
• InChIKey: VFHOTYMZZZFCSL-RTWAWAEBSA-N
• XLogP: 4.59
• TPSA: 104.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.69
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide (CID 161282737) is 3-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide is C=CC(=O)C[C@@H]1CCCN(c2cnc(C(N)=O)c(Nc3ccc(C4(C)CCN(C5CC5)CC4)cc3)n2)[C@@H]1C.

What is the InChIKey of 3-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is VFHOTYMZZZFCSL-RTWAWAEBSA-N. The full InChI is InChI=1S/C30H40N6O2/c1-4-25(37)18-21-6-5-15-36(20(21)2)26-19-32-27(28(31)38)29(34-26)33-23-9-7-22(8-10-23)30(3)13-16-35(17-14-30)24-11-12-24/h4,7-10,19-21,24H,1,5-6,11-18H2,2-3H3,(H2,31,38)(H,33,34)/t20-,21+/m1/s1.

What are the key properties of 3-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide?

3-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 516.69 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-cyclopropyl-4-methylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 161282737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).