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

C31H48N8O3 — CID 66642811

IUPAC3-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide
SMILESCCOc1cc(Nc2nc(NC3CCC(O)CC3)c(CC)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C31H48N8O3/c1-4-25-30(33-21-6-9-24(40)10-7-21)36-31(28(35-25)29(32)41)34-22-8-11-26(27(20-22)42-5-2)39-14-12-23(13-15-39)38-18-16-37(3)17-19-38/h8,11,20-21,23-24,40H,4-7,9-10,12-19H2,1-3H3,(H2,32,41)(H2,33,34,36)
InChIKeyZAKADIJGGFRWMM-UHFFFAOYSA-N
MW580.78 g/mol
LogP3.21
Rot. Bonds10

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

3-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide (PubChem CID 66642811) has the molecular formula C31H48N8O3 and a molecular weight of 580.78 g/mol. Its IUPAC name is 3-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide
PubChem CID66642811
Molecular FormulaC31H48N8O3
Molecular Weight580.78 g/mol
Exact Mass580.38
IUPAC Name3-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide
SMILESCCOc1cc(Nc2nc(NC3CCC(O)CC3)c(CC)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1
InChIInChI=1S/C31H48N8O3/c1-4-25-30(33-21-6-9-24(40)10-7-21)36-31(28(35-25)29(32)41)34-22-8-11-26(27(20-22)42-5-2)39-14-12-23(13-15-39)38-18-16-37(3)17-19-38/h8,11,20-21,23-24,40H,4-7,9-10,12-19H2,1-3H3,(H2,32,41)(H2,33,34,36)
InChIKeyZAKADIJGGFRWMM-UHFFFAOYSA-N
XLogP3.21
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.78
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide?
The IUPAC name of 3-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide (CID 66642811) is 3-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide?
The canonical SMILES for 3-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide is CCOc1cc(Nc2nc(NC3CCC(O)CC3)c(CC)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1.
What is the InChIKey of 3-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide?
The InChIKey is ZAKADIJGGFRWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N8O3/c1-4-25-30(33-21-6-9-24(40)10-7-21)36-31(28(35-25)29(32)41)34-22-8-11-26(27(20-22)42-5-2)39-14-12-23(13-15-39)38-18-16-37(3)17-19-38/h8,11,20-21,23-24,40H,4-7,9-10,12-19H2,1-3H3,(H2,32,41)(H2,33,34,36).
What are the key properties of 3-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide?
3-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide has a molecular weight of 580.78 g/mol, XLogP of 3.21, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide is sourced from PubChem (CID 66642811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).