6-ethyl-3-[3-[2-[[(2S)-2-[methyl-[(E)-4-(methylamino)but-2-enoyl]amino]propanoyl]amino]ethyl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide

C27H40N8O3 — CID 167487320

About 6-ethyl-3-[3-[2-[[(2S)-2-[methyl-[(E)-4-(methylamino)but-2-enoyl]amino]propanoyl]amino]ethyl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide

6-ethyl-3-[3-[2-[[(2S)-2-[methyl-[(E)-4-(methylamino)but-2-enoyl]amino]propanoyl]amino]ethyl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide (PubChem CID 167487320) has the molecular formula C27H40N8O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 6-ethyl-3-[3-[2-[[(2S)-2-[methyl-[(E)-4-(methylamino)but-2-enoyl]amino]propanoyl]amino]ethyl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-ethyl-3-[3-[2-[[(2S)-2-[methyl-[(E)-4-(methylamino)but-2-enoyl]amino]propanoyl]amino]ethyl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide
• PubChem CID: 167487320
• Molecular Formula: C27H40N8O3
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.32
• IUPAC Name: 6-ethyl-3-[3-[2-[[(2S)-2-[methyl-[(E)-4-(methylamino)but-2-enoyl]amino]propanoyl]amino]ethyl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide
• SMILES: CCc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)[C@H](C)N(C)C(=O)/C=C/CNC)c2)nc1NC(C)C
• InChI: InChI=1S/C27H40N8O3/c1-7-21-25(31-17(2)3)34-26(23(33-21)24(28)37)32-20-11-8-10-19(16-20)13-15-30-27(38)18(4)35(6)22(36)12-9-14-29-5/h8-12,16-18,29H,7,13-15H2,1-6H3,(H2,28,37)(H,30,38)(H2,31,32,34)/b12-9+/t18-/m0/s1
• InChIKey: DHWQTSYUMSSGGA-PEKVBPLLSA-N
• XLogP: 1.98
• TPSA: 154.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[3-[2-[[(2S)-2-[methyl-[(E)-4-(methylamino)but-2-enoyl]amino]propanoyl]amino]ethyl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide?

The IUPAC name of 6-ethyl-3-[3-[2-[[(2S)-2-[methyl-[(E)-4-(methylamino)but-2-enoyl]amino]propanoyl]amino]ethyl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide (CID 167487320) is 6-ethyl-3-[3-[2-[[(2S)-2-[methyl-[(E)-4-(methylamino)but-2-enoyl]amino]propanoyl]amino]ethyl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide.

What is the SMILES notation for 6-ethyl-3-[3-[2-[[(2S)-2-[methyl-[(E)-4-(methylamino)but-2-enoyl]amino]propanoyl]amino]ethyl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide?

The canonical SMILES for 6-ethyl-3-[3-[2-[[(2S)-2-[methyl-[(E)-4-(methylamino)but-2-enoyl]amino]propanoyl]amino]ethyl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2cccc(CCNC(=O)[C@H](C)N(C)C(=O)/C=C/CNC)c2)nc1NC(C)C.

What is the InChIKey of 6-ethyl-3-[3-[2-[[(2S)-2-[methyl-[(E)-4-(methylamino)but-2-enoyl]amino]propanoyl]amino]ethyl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide?

The InChIKey is DHWQTSYUMSSGGA-PEKVBPLLSA-N. The full InChI is InChI=1S/C27H40N8O3/c1-7-21-25(31-17(2)3)34-26(23(33-21)24(28)37)32-20-11-8-10-19(16-20)13-15-30-27(38)18(4)35(6)22(36)12-9-14-29-5/h8-12,16-18,29H,7,13-15H2,1-6H3,(H2,28,37)(H,30,38)(H2,31,32,34)/b12-9+/t18-/m0/s1.

What are the key properties of 6-ethyl-3-[3-[2-[[(2S)-2-[methyl-[(E)-4-(methylamino)but-2-enoyl]amino]propanoyl]amino]ethyl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide?

6-ethyl-3-[3-[2-[[(2S)-2-[methyl-[(E)-4-(methylamino)but-2-enoyl]amino]propanoyl]amino]ethyl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 1.98, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-3-[3-[2-[[(2S)-2-[methyl-[(E)-4-(methylamino)but-2-enoyl]amino]propanoyl]amino]ethyl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 167487320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).