6-ethyl-5-[(4-methoxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide

C31H48N8O3 — CID 138319679

About 6-ethyl-5-[(4-methoxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide

6-ethyl-5-[(4-methoxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide (PubChem CID 138319679) has the molecular formula C31H48N8O3 and a molecular weight of 580.78 g/mol. Its IUPAC name is 6-ethyl-5-[(4-methoxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-ethyl-5-[(4-methoxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide
• PubChem CID: 138319679
• Molecular Formula: C31H48N8O3
• Molecular Weight: 580.78 g/mol
• Exact Mass: 580.38
• IUPAC Name: 6-ethyl-5-[(4-methoxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide
• SMILES: CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCC(OC)CC1
• InChI: InChI=1S/C31H48N8O3/c1-5-25-30(33-21-6-9-24(41-3)10-7-21)36-31(28(35-25)29(32)40)34-22-8-11-26(27(20-22)42-4)39-14-12-23(13-15-39)38-18-16-37(2)17-19-38/h8,11,20-21,23-24H,5-7,9-10,12-19H2,1-4H3,(H2,32,40)(H2,33,34,36)
• InChIKey: KBHZCRDGGWIHQF-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 121.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.78
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[(4-methoxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide?

The IUPAC name of 6-ethyl-5-[(4-methoxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide (CID 138319679) is 6-ethyl-5-[(4-methoxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide.

What is the SMILES notation for 6-ethyl-5-[(4-methoxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide?

The canonical SMILES for 6-ethyl-5-[(4-methoxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCC(OC)CC1.

What is the InChIKey of 6-ethyl-5-[(4-methoxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide?

The InChIKey is KBHZCRDGGWIHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N8O3/c1-5-25-30(33-21-6-9-24(41-3)10-7-21)36-31(28(35-25)29(32)40)34-22-8-11-26(27(20-22)42-4)39-14-12-23(13-15-39)38-18-16-37(2)17-19-38/h8,11,20-21,23-24H,5-7,9-10,12-19H2,1-4H3,(H2,32,40)(H2,33,34,36).

What are the key properties of 6-ethyl-5-[(4-methoxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide?

6-ethyl-5-[(4-methoxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide has a molecular weight of 580.78 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-5-[(4-methoxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 138319679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).