5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]pyrazine-2-carboxamide

C32H38N8O3 — CID 135361944

About 5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]pyrazine-2-carboxamide

5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]pyrazine-2-carboxamide (PubChem CID 135361944) has the molecular formula C32H38N8O3 and a molecular weight of 582.71 g/mol. Its IUPAC name is 5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]pyrazine-2-carboxamide
• PubChem CID: 135361944
• Molecular Formula: C32H38N8O3
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.31
• IUPAC Name: 5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]pyrazine-2-carboxamide
• SMILES: C[C@@H]1[C@H](NC(=O)c2ccc(C3CC3)cc2)CCCN1c1cnc(C(N)=O)c(Nc2ccc(N3CCN(C)C(=O)C3)cc2)n1
• InChI: InChI=1S/C32H38N8O3/c1-20-26(36-32(43)23-9-7-22(8-10-23)21-5-6-21)4-3-15-40(20)27-18-34-29(30(33)42)31(37-27)35-24-11-13-25(14-12-24)39-17-16-38(2)28(41)19-39/h7-14,18,20-21,26H,3-6,15-17,19H2,1-2H3,(H2,33,42)(H,35,37)(H,36,43)/t20-,26-/m1/s1
• InChIKey: XFTXAVPCUZKKLM-FQRUVTKNSA-N
• XLogP: 3.26
• TPSA: 136.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]pyrazine-2-carboxamide?

The IUPAC name of 5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]pyrazine-2-carboxamide (CID 135361944) is 5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]pyrazine-2-carboxamide?

The canonical SMILES for 5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]pyrazine-2-carboxamide is C[C@@H]1[C@H](NC(=O)c2ccc(C3CC3)cc2)CCCN1c1cnc(C(N)=O)c(Nc2ccc(N3CCN(C)C(=O)C3)cc2)n1.

What is the InChIKey of 5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]pyrazine-2-carboxamide?

The InChIKey is XFTXAVPCUZKKLM-FQRUVTKNSA-N. The full InChI is InChI=1S/C32H38N8O3/c1-20-26(36-32(43)23-9-7-22(8-10-23)21-5-6-21)4-3-15-40(20)27-18-34-29(30(33)42)31(37-27)35-24-11-13-25(14-12-24)39-17-16-38(2)28(41)19-39/h7-14,18,20-21,26H,3-6,15-17,19H2,1-2H3,(H2,33,42)(H,35,37)(H,36,43)/t20-,26-/m1/s1.

What are the key properties of 5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]pyrazine-2-carboxamide?

5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]pyrazine-2-carboxamide has a molecular weight of 582.71 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,3R)-3-[(4-cyclopropylbenzoyl)amino]-2-methylpiperidin-1-yl]-3-[4-(4-methyl-3-oxopiperazin-1-yl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 135361944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).