5-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide

C30H40N8O4 — CID 118114663

About 5-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide

5-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide (PubChem CID 118114663) has the molecular formula C30H40N8O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is 5-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
• PubChem CID: 118114663
• Molecular Formula: C30H40N8O4
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.32
• IUPAC Name: 5-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
• SMILES: CN(C/C=C/C(=O)N1CCCC(N(C)c2cnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1)C1CC1
• InChI: InChI=1S/C30H40N8O4/c1-35(23-11-12-23)13-4-6-26(39)38-14-3-5-24(20-38)36(2)25-19-32-27(28(31)40)29(34-25)33-22-9-7-21(8-10-22)30(41)37-15-17-42-18-16-37/h4,6-10,19,23-24H,3,5,11-18,20H2,1-2H3,(H2,31,40)(H,33,34)/b6-4+
• InChIKey: QLZTUVXTBKYYCH-GQCTYLIASA-N
• XLogP: 1.87
• TPSA: 137.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	1.87
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 5-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide?

The IUPAC name of 5-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide (CID 118114663) is 5-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide?

The canonical SMILES for 5-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide is CN(C/C=C/C(=O)N1CCCC(N(C)c2cnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1)C1CC1.

What is the InChIKey of 5-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide?

The InChIKey is QLZTUVXTBKYYCH-GQCTYLIASA-N. The full InChI is InChI=1S/C30H40N8O4/c1-35(23-11-12-23)13-4-6-26(39)38-14-3-5-24(20-38)36(2)25-19-32-27(28(31)40)29(34-25)33-22-9-7-21(8-10-22)30(41)37-15-17-42-18-16-37/h4,6-10,19,23-24H,3,5,11-18,20H2,1-2H3,(H2,31,40)(H,33,34)/b6-4+.

What are the key properties of 5-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide?

5-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide has a molecular weight of 576.70 g/mol, XLogP of 1.87, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 118114663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).