(E)-but-2-enedioic acid;bis(6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide)

C62H92N16O10 — CID 76970819

IUPAC(E)-but-2-enedioic acid;bis(6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide)
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C29H44N8O3.C4H4O4/c2*1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36;5-3(6)1-2-4(7)8/h2*5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyUJOUWHLYTQFUCU-WXXKFALUSA-N
MW1221.52 g/mol
LogP5.11
Rot. Bonds20

About (E)-but-2-enedioic acid;bis(6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide)

(E)-but-2-enedioic acid;bis(6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide) (PubChem CID 76970819) has the molecular formula C62H92N16O10 and a molecular weight of 1221.52 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide)
PubChem CID76970819
Molecular FormulaC62H92N16O10
Molecular Weight1221.52 g/mol
Exact Mass1220.72
IUPAC Name(E)-but-2-enedioic acid;bis(6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide)
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C29H44N8O3.C4H4O4/c2*1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36;5-3(6)1-2-4(7)8/h2*5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyUJOUWHLYTQFUCU-WXXKFALUSA-N
XLogP5.11
TPSA316.82 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001221.52
LogP ≤ 55.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Gilteritinib
CID 49803313
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-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 66642749
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
6-Ethyl-5-[ethyl(methyl)amino]-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide
CID 155532249

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide)?
The IUPAC name of (E)-but-2-enedioic acid;bis(6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide) (CID 76970819) is (E)-but-2-enedioic acid;bis(6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide) is CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide)?
The InChIKey is UJOUWHLYTQFUCU-WXXKFALUSA-N. The full InChI is InChI=1S/2C29H44N8O3.C4H4O4/c2*1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36;5-3(6)1-2-4(7)8/h2*5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34);1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide)?
(E)-but-2-enedioic acid;bis(6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide) has a molecular weight of 1221.52 g/mol, XLogP of 5.11, 20 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide) is sourced from PubChem (CID 76970819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).