2-[4-[6-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]pyrazin-2-yl]piperazin-1-yl]ethanol

C25H31N7O2 — CID 88991016

IUPAC2-[4-[6-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]pyrazin-2-yl]piperazin-1-yl]ethanol
SMILES[H]/N=C(\C)c1cc(-c2cncc(N3CCN(CCO)CC3)n2)cnc1NCc1ccc(OC)cc1
InChIInChI=1S/C25H31N7O2/c1-18(26)22-13-20(15-29-25(22)28-14-19-3-5-21(34-2)6-4-19)23-16-27-17-24(30-23)32-9-7-31(8-10-32)11-12-33/h3-6,13,15-17,26,33H,7-12,14H2,1-2H3,(H,28,29)/b26-18+
InChIKeyDGLNUKRKDNZLGH-NLRVBDNBSA-N
MW461.57 g/mol
LogP2.66
Rot. Bonds9

About 2-[4-[6-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]pyrazin-2-yl]piperazin-1-yl]ethanol

2-[4-[6-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]pyrazin-2-yl]piperazin-1-yl]ethanol (PubChem CID 88991016) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[4-[6-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]pyrazin-2-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[6-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]pyrazin-2-yl]piperazin-1-yl]ethanol
PubChem CID88991016
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name2-[4-[6-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]pyrazin-2-yl]piperazin-1-yl]ethanol
SMILES[H]/N=C(\C)c1cc(-c2cncc(N3CCN(CCO)CC3)n2)cnc1NCc1ccc(OC)cc1
InChIInChI=1S/C25H31N7O2/c1-18(26)22-13-20(15-29-25(22)28-14-19-3-5-21(34-2)6-4-19)23-16-27-17-24(30-23)32-9-7-31(8-10-32)11-12-33/h3-6,13,15-17,26,33H,7-12,14H2,1-2H3,(H,28,29)/b26-18+
InChIKeyDGLNUKRKDNZLGH-NLRVBDNBSA-N
XLogP2.66
TPSA110.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]pyrazin-2-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[6-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]pyrazin-2-yl]piperazin-1-yl]ethanol (CID 88991016) is 2-[4-[6-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]pyrazin-2-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[6-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]pyrazin-2-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[6-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]pyrazin-2-yl]piperazin-1-yl]ethanol is [H]/N=C(\C)c1cc(-c2cncc(N3CCN(CCO)CC3)n2)cnc1NCc1ccc(OC)cc1.
What is the InChIKey of 2-[4-[6-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]pyrazin-2-yl]piperazin-1-yl]ethanol?
The InChIKey is DGLNUKRKDNZLGH-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-18(26)22-13-20(15-29-25(22)28-14-19-3-5-21(34-2)6-4-19)23-16-27-17-24(30-23)32-9-7-31(8-10-32)11-12-33/h3-6,13,15-17,26,33H,7-12,14H2,1-2H3,(H,28,29)/b26-18+.
What are the key properties of 2-[4-[6-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]pyrazin-2-yl]piperazin-1-yl]ethanol?
2-[4-[6-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]pyrazin-2-yl]piperazin-1-yl]ethanol has a molecular weight of 461.57 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[5-ethanimidoyl-6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]pyrazin-2-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 88991016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).