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

C30H46N8O3 — CID 66642864

IUPAC6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCC(O)CC1
InChIInChI=1S/C30H46N8O3/c1-4-24-29(32-20-5-8-23(39)9-6-20)35-30(27(34-24)28(31)40)33-21-7-10-25(26(19-21)41-3)38-13-11-22(12-14-38)37-17-15-36(2)16-18-37/h7,10,19-20,22-23,39H,4-6,8-9,11-18H2,1-3H3,(H2,31,40)(H2,32,33,35)
InChIKeyWUHUVNHISHTUAK-UHFFFAOYSA-N
MW566.75 g/mol
LogP2.82
Rot. Bonds9

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

6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide (PubChem CID 66642864) has the molecular formula C30H46N8O3 and a molecular weight of 566.75 g/mol. Its IUPAC name is 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide
PubChem CID66642864
Molecular FormulaC30H46N8O3
Molecular Weight566.75 g/mol
Exact Mass566.37
IUPAC Name6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCC(O)CC1
InChIInChI=1S/C30H46N8O3/c1-4-24-29(32-20-5-8-23(39)9-6-20)35-30(27(34-24)28(31)40)33-21-7-10-25(26(19-21)41-3)38-13-11-22(12-14-38)37-17-15-36(2)16-18-37/h7,10,19-20,22-23,39H,4-6,8-9,11-18H2,1-3H3,(H2,31,40)(H2,32,33,35)
InChIKeyWUHUVNHISHTUAK-UHFFFAOYSA-N
XLogP2.82
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.75
LogP ≤ 52.82
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 6-ethyl-5-[(4-hydroxycyclohexyl)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-hydroxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide (CID 66642864) is 6-ethyl-5-[(4-hydroxycyclohexyl)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-hydroxycyclohexyl)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-hydroxycyclohexyl)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(O)CC1.
What is the InChIKey of 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide?
The InChIKey is WUHUVNHISHTUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N8O3/c1-4-24-29(32-20-5-8-23(39)9-6-20)35-30(27(34-24)28(31)40)33-21-7-10-25(26(19-21)41-3)38-13-11-22(12-14-38)37-17-15-36(2)16-18-37/h7,10,19-20,22-23,39H,4-6,8-9,11-18H2,1-3H3,(H2,31,40)(H2,32,33,35).
What are the key properties of 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide?
6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide has a molecular weight of 566.75 g/mol, XLogP of 2.82, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 66642864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).