6-ethyl-3-[3-methoxy-5-[2-[4-[methyl(prop-2-ynoyl)amino]butanoylamino]ethyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide

C29H39N7O5 — CID 167486844

About 6-ethyl-3-[3-methoxy-5-[2-[4-[methyl(prop-2-ynoyl)amino]butanoylamino]ethyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide

6-ethyl-3-[3-methoxy-5-[2-[4-[methyl(prop-2-ynoyl)amino]butanoylamino]ethyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide (PubChem CID 167486844) has the molecular formula C29H39N7O5 and a molecular weight of 565.68 g/mol. Its IUPAC name is 6-ethyl-3-[3-methoxy-5-[2-[4-[methyl(prop-2-ynoyl)amino]butanoylamino]ethyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-ethyl-3-[3-methoxy-5-[2-[4-[methyl(prop-2-ynoyl)amino]butanoylamino]ethyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
• PubChem CID: 167486844
• Molecular Formula: C29H39N7O5
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.30
• IUPAC Name: 6-ethyl-3-[3-methoxy-5-[2-[4-[methyl(prop-2-ynoyl)amino]butanoylamino]ethyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
• SMILES: C#CC(=O)N(C)CCCC(=O)NCCc1cc(Nc2nc(NC3CCOCC3)c(CC)nc2C(N)=O)cc(OC)c1
• InChI: InChI=1S/C29H39N7O5/c1-5-23-28(32-20-10-14-41-15-11-20)35-29(26(34-23)27(30)39)33-21-16-19(17-22(18-21)40-4)9-12-31-24(37)8-7-13-36(3)25(38)6-2/h2,16-18,20H,5,7-15H2,1,3-4H3,(H2,30,39)(H,31,37)(H2,32,33,35)
• InChIKey: QFBSEKRXCJGAIN-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 160.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[3-methoxy-5-[2-[4-[methyl(prop-2-ynoyl)amino]butanoylamino]ethyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

The IUPAC name of 6-ethyl-3-[3-methoxy-5-[2-[4-[methyl(prop-2-ynoyl)amino]butanoylamino]ethyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide (CID 167486844) is 6-ethyl-3-[3-methoxy-5-[2-[4-[methyl(prop-2-ynoyl)amino]butanoylamino]ethyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

What is the SMILES notation for 6-ethyl-3-[3-methoxy-5-[2-[4-[methyl(prop-2-ynoyl)amino]butanoylamino]ethyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

The canonical SMILES for 6-ethyl-3-[3-methoxy-5-[2-[4-[methyl(prop-2-ynoyl)amino]butanoylamino]ethyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide is C#CC(=O)N(C)CCCC(=O)NCCc1cc(Nc2nc(NC3CCOCC3)c(CC)nc2C(N)=O)cc(OC)c1.

What is the InChIKey of 6-ethyl-3-[3-methoxy-5-[2-[4-[methyl(prop-2-ynoyl)amino]butanoylamino]ethyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

The InChIKey is QFBSEKRXCJGAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O5/c1-5-23-28(32-20-10-14-41-15-11-20)35-29(26(34-23)27(30)39)33-21-16-19(17-22(18-21)40-4)9-12-31-24(37)8-7-13-36(3)25(38)6-2/h2,16-18,20H,5,7-15H2,1,3-4H3,(H2,30,39)(H,31,37)(H2,32,33,35).

What are the key properties of 6-ethyl-3-[3-methoxy-5-[2-[4-[methyl(prop-2-ynoyl)amino]butanoylamino]ethyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

6-ethyl-3-[3-methoxy-5-[2-[4-[methyl(prop-2-ynoyl)amino]butanoylamino]ethyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide has a molecular weight of 565.68 g/mol, XLogP of 2.01, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-3-[3-methoxy-5-[2-[4-[methyl(prop-2-ynoyl)amino]butanoylamino]ethyl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 167486844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).