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

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

6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide (PubChem CID 155533199) has the molecular formula C27H42N8O2 and a molecular weight of 510.69 g/mol. Its IUPAC name is 6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name	6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide
PubChem CID	155533199
Molecular Formula	C27H42N8O2
Molecular Weight	510.69 g/mol
Exact Mass	510.34
IUPAC Name	6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide
SMILES	CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC(C)C
InChI	InChI=1S/C27H42N8O2/c1-6-21-26(29-18(2)3)32-27(24(31-21)25(28)36)30-19-7-8-22(23(17-19)37-5)35-11-9-20(10-12-35)34-15-13-33(4)14-16-34/h7-8,17-18,20H,6,9-16H2,1-5H3,(H2,28,36)(H2,29,30,32)
InChIKey	CPMFRRYQSACDKA-UHFFFAOYSA-N
XLogP	2.93
TPSA	111.88 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.69
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide (CID 155533199) is 6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide.

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

The canonical SMILES for 6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC(C)C.

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

The InChIKey is CPMFRRYQSACDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N8O2/c1-6-21-26(29-18(2)3)32-27(24(31-21)25(28)36)30-19-7-8-22(23(17-19)37-5)35-11-9-20(10-12-35)34-15-13-33(4)14-16-34/h7-8,17-18,20H,6,9-16H2,1-5H3,(H2,28,36)(H2,29,30,32).

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

6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide has a molecular weight of 510.69 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 155533199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).