6-ethyl-3-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide

C28H42N8O3 — CID 166626288

IUPAC6-ethyl-3-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCNCC4)CC3)c(OC)c2)nc1NC1CCOCC1
InChIInChI=1S/C28H42N8O3/c1-3-22-27(31-19-8-16-39-17-9-19)34-28(25(33-22)26(29)37)32-20-4-5-23(24(18-20)38-2)36-12-6-21(7-13-36)35-14-10-30-11-15-35/h4-5,18-19,21,30H,3,6-17H2,1-2H3,(H2,29,37)(H2,31,32,34)
InChIKeyHWWOWSDXQIZWHB-UHFFFAOYSA-N
MW538.70 g/mol
LogP2.36
Rot. Bonds9

About 6-ethyl-3-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide

6-ethyl-3-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide (PubChem CID 166626288) has the molecular formula C28H42N8O3 and a molecular weight of 538.70 g/mol. Its IUPAC name is 6-ethyl-3-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-ethyl-3-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
PubChem CID166626288
Molecular FormulaC28H42N8O3
Molecular Weight538.70 g/mol
Exact Mass538.34
IUPAC Name6-ethyl-3-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
SMILESCCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCNCC4)CC3)c(OC)c2)nc1NC1CCOCC1
InChIInChI=1S/C28H42N8O3/c1-3-22-27(31-19-8-16-39-17-9-19)34-28(25(33-22)26(29)37)32-20-4-5-23(24(18-20)38-2)36-12-6-21(7-13-36)35-14-10-30-11-15-35/h4-5,18-19,21,30H,3,6-17H2,1-2H3,(H2,29,37)(H2,31,32,34)
InChIKeyHWWOWSDXQIZWHB-UHFFFAOYSA-N
XLogP2.36
TPSA129.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.70
LogP ≤ 52.36
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-3-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
The IUPAC name of 6-ethyl-3-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide (CID 166626288) is 6-ethyl-3-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 6-ethyl-3-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for 6-ethyl-3-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide is CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCNCC4)CC3)c(OC)c2)nc1NC1CCOCC1.
What is the InChIKey of 6-ethyl-3-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
The InChIKey is HWWOWSDXQIZWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N8O3/c1-3-22-27(31-19-8-16-39-17-9-19)34-28(25(33-22)26(29)37)32-20-4-5-23(24(18-20)38-2)36-12-6-21(7-13-36)35-14-10-30-11-15-35/h4-5,18-19,21,30H,3,6-17H2,1-2H3,(H2,29,37)(H2,31,32,34).
What are the key properties of 6-ethyl-3-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide?
6-ethyl-3-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide has a molecular weight of 538.70 g/mol, XLogP of 2.36, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 166626288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).