2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]acetamide

C31H31FN8O2 — CID 86343793

IUPAC2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]acetamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc2cnc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C31H31FN8O2/c1-38-13-15-39(16-14-38)25-11-12-26(28(18-25)42-2)35-31-36-29-19-33-27(20-40(29)37-31)22-5-9-24(10-6-22)34-30(41)17-21-3-7-23(32)8-4-21/h3-12,18-20H,13-17H2,1-2H3,(H,34,41)(H,35,37)
InChIKeyMCUHRUGSVLINSY-UHFFFAOYSA-N
MW566.64 g/mol
LogP4.62
Rot. Bonds8

About 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]acetamide

2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]acetamide (PubChem CID 86343793) has the molecular formula C31H31FN8O2 and a molecular weight of 566.64 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]acetamide
PubChem CID86343793
Molecular FormulaC31H31FN8O2
Molecular Weight566.64 g/mol
Exact Mass566.26
IUPAC Name2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]acetamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc2cnc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C31H31FN8O2/c1-38-13-15-39(16-14-38)25-11-12-26(28(18-25)42-2)35-31-36-29-19-33-27(20-40(29)37-31)22-5-9-24(10-6-22)34-30(41)17-21-3-7-23(32)8-4-21/h3-12,18-20H,13-17H2,1-2H3,(H,34,41)(H,35,37)
InChIKeyMCUHRUGSVLINSY-UHFFFAOYSA-N
XLogP4.62
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.64
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]acetamide (CID 86343793) is 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]acetamide is COc1cc(N2CCN(C)CC2)ccc1Nc1nc2cnc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]acetamide?
The InChIKey is MCUHRUGSVLINSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN8O2/c1-38-13-15-39(16-14-38)25-11-12-26(28(18-25)42-2)35-31-36-29-19-33-27(20-40(29)37-31)22-5-9-24(10-6-22)34-30(41)17-21-3-7-23(32)8-4-21/h3-12,18-20H,13-17H2,1-2H3,(H,34,41)(H,35,37).
What are the key properties of 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]acetamide?
2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]acetamide has a molecular weight of 566.64 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[4-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]phenyl]acetamide is sourced from PubChem (CID 86343793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).