5-(2-fluoro-6-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazolo[3,4-c]pyridin-3-amine

C25H27FN6O — CID 134327706

IUPAC5-(2-fluoro-6-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazolo[3,4-c]pyridin-3-amine
SMILESCOc1cccc(F)c1-c1cc2c(NCc3ccc(N4CCN(C)CC4)cc3)n[nH]c2cn1
InChIInChI=1S/C25H27FN6O/c1-31-10-12-32(13-11-31)18-8-6-17(7-9-18)15-28-25-19-14-21(27-16-22(19)29-30-25)24-20(26)4-3-5-23(24)33-2/h3-9,14,16H,10-13,15H2,1-2H3,(H2,28,29,30)
InChIKeyBDUMIRSFNLPBJK-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.14
Rot. Bonds6

About 5-(2-fluoro-6-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazolo[3,4-c]pyridin-3-amine

5-(2-fluoro-6-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazolo[3,4-c]pyridin-3-amine (PubChem CID 134327706) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-(2-fluoro-6-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazolo[3,4-c]pyridin-3-amine.

Molecular Properties

Compound Name5-(2-fluoro-6-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazolo[3,4-c]pyridin-3-amine
PubChem CID134327706
Molecular FormulaC25H27FN6O
Molecular Weight446.53 g/mol
Exact Mass446.22
IUPAC Name5-(2-fluoro-6-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazolo[3,4-c]pyridin-3-amine
SMILESCOc1cccc(F)c1-c1cc2c(NCc3ccc(N4CCN(C)CC4)cc3)n[nH]c2cn1
InChIInChI=1S/C25H27FN6O/c1-31-10-12-32(13-11-31)18-8-6-17(7-9-18)15-28-25-19-14-21(27-16-22(19)29-30-25)24-20(26)4-3-5-23(24)33-2/h3-9,14,16H,10-13,15H2,1-2H3,(H2,28,29,30)
InChIKeyBDUMIRSFNLPBJK-UHFFFAOYSA-N
XLogP4.14
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazolo[3,4-c]pyridin-3-amine?
The IUPAC name of 5-(2-fluoro-6-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazolo[3,4-c]pyridin-3-amine (CID 134327706) is 5-(2-fluoro-6-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazolo[3,4-c]pyridin-3-amine.
What is the SMILES notation for 5-(2-fluoro-6-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazolo[3,4-c]pyridin-3-amine?
The canonical SMILES for 5-(2-fluoro-6-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazolo[3,4-c]pyridin-3-amine is COc1cccc(F)c1-c1cc2c(NCc3ccc(N4CCN(C)CC4)cc3)n[nH]c2cn1.
What is the InChIKey of 5-(2-fluoro-6-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazolo[3,4-c]pyridin-3-amine?
The InChIKey is BDUMIRSFNLPBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-31-10-12-32(13-11-31)18-8-6-17(7-9-18)15-28-25-19-14-21(27-16-22(19)29-30-25)24-20(26)4-3-5-23(24)33-2/h3-9,14,16H,10-13,15H2,1-2H3,(H2,28,29,30).
What are the key properties of 5-(2-fluoro-6-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazolo[3,4-c]pyridin-3-amine?
5-(2-fluoro-6-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazolo[3,4-c]pyridin-3-amine has a molecular weight of 446.53 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-6-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazolo[3,4-c]pyridin-3-amine is sourced from PubChem (CID 134327706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).