2-[[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methylamino]ethanol

C20H21FN6O — CID 134327764

IUPAC2-[[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methylamino]ethanol
SMILESCc1cc(CNCCO)cc(F)c1-c1cc2c(-c3cnn(C)c3)n[nH]c2cn1
InChIInChI=1S/C20H21FN6O/c1-12-5-13(8-22-3-4-28)6-16(21)19(12)17-7-15-18(10-23-17)25-26-20(15)14-9-24-27(2)11-14/h5-7,9-11,22,28H,3-4,8H2,1-2H3,(H,25,26)
InChIKeyICHVWRKGAOXQDA-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.55
Rot. Bonds6

About 2-[[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methylamino]ethanol

2-[[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methylamino]ethanol (PubChem CID 134327764) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methylamino]ethanol
PubChem CID134327764
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name2-[[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methylamino]ethanol
SMILESCc1cc(CNCCO)cc(F)c1-c1cc2c(-c3cnn(C)c3)n[nH]c2cn1
InChIInChI=1S/C20H21FN6O/c1-12-5-13(8-22-3-4-28)6-16(21)19(12)17-7-15-18(10-23-17)25-26-20(15)14-9-24-27(2)11-14/h5-7,9-11,22,28H,3-4,8H2,1-2H3,(H,25,26)
InChIKeyICHVWRKGAOXQDA-UHFFFAOYSA-N
XLogP2.55
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methylamino]ethanol (CID 134327764) is 2-[[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methylamino]ethanol is Cc1cc(CNCCO)cc(F)c1-c1cc2c(-c3cnn(C)c3)n[nH]c2cn1.
What is the InChIKey of 2-[[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methylamino]ethanol?
The InChIKey is ICHVWRKGAOXQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-12-5-13(8-22-3-4-28)6-16(21)19(12)17-7-15-18(10-23-17)25-26-20(15)14-9-24-27(2)11-14/h5-7,9-11,22,28H,3-4,8H2,1-2H3,(H,25,26).
What are the key properties of 2-[[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methylamino]ethanol?
2-[[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methylamino]ethanol has a molecular weight of 380.43 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-5-methyl-4-[3-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methylamino]ethanol is sourced from PubChem (CID 134327764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).