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

C58H81N13O3 — CID 158127702

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

5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide;3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 158127702) has the molecular formula C58H81N13O3 and a molecular weight of 1008.37 g/mol. Its IUPAC name is 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide;3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide;3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 158127702
• Molecular Formula: C58H81N13O3
• Molecular Weight: 1008.37 g/mol
• Exact Mass: 1007.66
• IUPAC Name: 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide;3-[4-(1-cyclopentylpiperidin-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(C4CCN(C5CCCC5)CC4)cc3)n2)[C@@H]1C.C[C@@H]1[C@H](N)CCCN1c1cnc(C(N)=O)c(Nc2ccc(C3CCN(C4CCCC4)CC3)cc2)n1
• InChI: InChI=1S/C31H42N6O2.C27H39N7O/c1-3-27(38)19-24-7-6-16-37(21(24)2)28-20-33-29(30(32)39)31(35-28)34-25-12-10-22(11-13-25)23-14-17-36(18-15-23)26-8-4-5-9-26;1-18-23(28)7-4-14-34(18)24-17-30-25(26(29)35)27(32-24)31-21-10-8-19(9-11-21)20-12-15-33(16-13-20)22-5-2-3-6-22/h3,10-13,20-21,23-24,26H,1,4-9,14-19H2,2H3,(H2,32,39)(H,34,35);8-11,17-18,20,22-23H,2-7,12-16,28H2,1H3,(H2,29,35)(H,31,32)/t21-,24+;18-,23-/m11/s1
• InChIKey: FSJRVTBFYDVNLM-PCUPHDFVSA-N
• XLogP: 8.95
• TPSA: 217.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.37
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide;3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide (CID 158127702) is 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide;3-[4-(1-cyclopentylpiperidin-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 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide;3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide;3-[4-(1-cyclopentylpiperidin-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(C4CCN(C5CCCC5)CC4)cc3)n2)[C@@H]1C.C[C@@H]1[C@H](N)CCCN1c1cnc(C(N)=O)c(Nc2ccc(C3CCN(C4CCCC4)CC3)cc2)n1.

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

The InChIKey is FSJRVTBFYDVNLM-PCUPHDFVSA-N. The full InChI is InChI=1S/C31H42N6O2.C27H39N7O/c1-3-27(38)19-24-7-6-16-37(21(24)2)28-20-33-29(30(32)39)31(35-28)34-25-12-10-22(11-13-25)23-14-17-36(18-15-23)26-8-4-5-9-26;1-18-23(28)7-4-14-34(18)24-17-30-25(26(29)35)27(32-24)31-21-10-8-19(9-11-21)20-12-15-33(16-13-20)22-5-2-3-6-22/h3,10-13,20-21,23-24,26H,1,4-9,14-19H2,2H3,(H2,32,39)(H,34,35);8-11,17-18,20,22-23H,2-7,12-16,28H2,1H3,(H2,29,35)(H,31,32)/t21-,24+;18-,23-/m11/s1.

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

5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide;3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 1008.37 g/mol, XLogP of 8.95, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,3R)-3-amino-2-methylpiperidin-1-yl]-3-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazine-2-carboxamide;3-[4-(1-cyclopentylpiperidin-4-yl)anilino]-5-[(2R,3S)-2-methyl-3-(2-oxobut-3-enyl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 158127702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).