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

C30H46N8O3 — CID 66642725

IUPAC6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[2-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)cc2OC)nc1NC1CCC(O)CC1
InChIInChI=1S/C30H46N8O3/c1-4-24-29(32-20-5-8-23(39)9-6-20)35-30(27(33-24)28(31)40)34-25-10-7-22(19-26(25)41-3)37-13-11-21(12-14-37)38-17-15-36(2)16-18-38/h7,10,19-21,23,39H,4-6,8-9,11-18H2,1-3H3,(H2,31,40)(H2,32,34,35)
InChIKeyFMSDACLHKRTMHM-UHFFFAOYSA-N
MW566.75 g/mol
LogP2.82
Rot. Bonds9

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

6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide (PubChem CID 66642725) 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-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide
PubChem CID66642725
Molecular FormulaC30H46N8O3
Molecular Weight566.75 g/mol
Exact Mass566.37
IUPAC Name6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[2-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)cc2OC)nc1NC1CCC(O)CC1
InChIInChI=1S/C30H46N8O3/c1-4-24-29(32-20-5-8-23(39)9-6-20)35-30(27(33-24)28(31)40)34-25-10-7-22(19-26(25)41-3)37-13-11-21(12-14-37)38-17-15-36(2)16-18-38/h7,10,19-21,23,39H,4-6,8-9,11-18H2,1-3H3,(H2,31,40)(H2,32,34,35)
InChIKeyFMSDACLHKRTMHM-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

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

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Related Compounds

Gilteritinib
CID 49803313
Gilteritinib Fumarate
CID 76970819
6-Ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide
CID 66642864
6-Ethyl-3-[[3-methoxy-4-[4-(1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[(tetrahydro-2H-pyran-4-yl)amino]-2-pyrazinecarboxamide
CID 166626288
EML4-ALK kinase inhibitor 1
CID 138319679
6-Ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(propan-2-ylamino)pyrazine-2-carboxamide
CID 155533199
3-[3-Methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-propan-2-ylpyrazine-2-carboxamide
CID 49803601
6-Ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 66642749
6-Ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[4-methoxy-3-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 66642810
3-[3-Ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-ethyl-5-[(4-hydroxycyclohexyl)amino]pyrazine-2-carboxamide
CID 66642811
6-Ethyl-3-[4-(4-ethylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide
CID 71667667
3-[4-[(3R)-3,4-dimethylpiperazin-1-yl]anilino]-6-ethyl-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide
CID 71667816

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[2-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-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide (CID 66642725) is 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[2-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-[2-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-[2-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)cc2OC)nc1NC1CCC(O)CC1.
What is the InChIKey of 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide?
The InChIKey is FMSDACLHKRTMHM-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(33-24)28(31)40)34-25-10-7-22(19-26(25)41-3)37-13-11-21(12-14-37)38-17-15-36(2)16-18-38/h7,10,19-21,23,39H,4-6,8-9,11-18H2,1-3H3,(H2,31,40)(H2,32,34,35).
What are the key properties of 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide?
6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[2-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-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 66642725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).