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

C25H37N7O3 — CID 66642749

IUPAC6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)c(OC)c2)nc1NC1CCC(O)CC1
InChIInChI=1S/C25H37N7O3/c1-4-19-24(27-16-5-8-18(33)9-6-16)30-25(22(29-19)23(26)34)28-17-7-10-20(21(15-17)35-3)32-13-11-31(2)12-14-32/h7,10,15-16,18,33H,4-6,8-9,11-14H2,1-3H3,(H2,26,34)(H2,27,28,30)
InChIKeyNLUFJOOZRRYLPY-UHFFFAOYSA-N
MW483.62 g/mol
LogP2.36
Rot. Bonds8

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

6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide (PubChem CID 66642749) has the molecular formula C25H37N7O3 and a molecular weight of 483.62 g/mol. Its IUPAC name is 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
PubChem CID66642749
Molecular FormulaC25H37N7O3
Molecular Weight483.62 g/mol
Exact Mass483.30
IUPAC Name6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)c(OC)c2)nc1NC1CCC(O)CC1
InChIInChI=1S/C25H37N7O3/c1-4-19-24(27-16-5-8-18(33)9-6-16)30-25(22(29-19)23(26)34)28-17-7-10-20(21(15-17)35-3)32-13-11-31(2)12-14-32/h7,10,15-16,18,33H,4-6,8-9,11-14H2,1-3H3,(H2,26,34)(H2,27,28,30)
InChIKeyNLUFJOOZRRYLPY-UHFFFAOYSA-N
XLogP2.36
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
6-Ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide
CID 66642725
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-[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
3-[4-(4-Methylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide
CID 71667665
6-Ethyl-3-[4-(4-ethylpiperazin-1-yl)anilino]-5-[3-(prop-2-enoylamino)phenoxy]pyrazine-2-carboxamide
CID 71667667

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide?
The IUPAC name of 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide (CID 66642749) is 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide.
What is the SMILES notation for 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide?
The canonical SMILES for 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)c(OC)c2)nc1NC1CCC(O)CC1.
What is the InChIKey of 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide?
The InChIKey is NLUFJOOZRRYLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O3/c1-4-19-24(27-16-5-8-18(33)9-6-16)30-25(22(29-19)23(26)34)28-17-7-10-20(21(15-17)35-3)32-13-11-31(2)12-14-32/h7,10,15-16,18,33H,4-6,8-9,11-14H2,1-3H3,(H2,26,34)(H2,27,28,30).
What are the key properties of 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide?
6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide has a molecular weight of 483.62 g/mol, XLogP of 2.36, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[(4-hydroxycyclohexyl)amino]-3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 66642749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).