1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H21FN6O2 — CID 137261233

IUPAC1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCc3ccc(Oc4ccc(F)cc4)nc3)nc21
InChIInChI=1S/C21H21FN6O2/c1-21(2,3)28-18-16(12-25-28)19(29)27-20(26-18)24-11-13-4-9-17(23-10-13)30-15-7-5-14(22)6-8-15/h4-10,12H,11H2,1-3H3,(H2,24,26,27,29)
InChIKeyXDJRJWNZEHTSEC-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.81
Rot. Bonds5

About 1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137261233) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137261233
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)[nH]c(NCc3ccc(Oc4ccc(F)cc4)nc3)nc21
InChIInChI=1S/C21H21FN6O2/c1-21(2,3)28-18-16(12-25-28)19(29)27-20(26-18)24-11-13-4-9-17(23-10-13)30-15-7-5-14(22)6-8-15/h4-10,12H,11H2,1-3H3,(H2,24,26,27,29)
InChIKeyXDJRJWNZEHTSEC-UHFFFAOYSA-N
XLogP3.81
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

1-tert-butyl-6-[(6-propan-2-yloxy-3-pyridinyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261196
1-tert-butyl-6-[(4-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260750
1-tert-butyl-6-[(4-ethylphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261527
1-tert-butyl-6-[[4-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260895
1-tert-butyl-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260949
1-tert-butyl-6-[(3,4-dimethoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137264574
1-tert-butyl-6-[[5-(difluoromethoxy)-2-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137262893
1-tert-butyl-6-[(4-ethoxy-3-methoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261097
4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-methylbenzenesulfonamide
CID 137261014
1-tert-butyl-6-[2-(4-methoxyphenoxy)ethylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137260867
4-[[(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-N-ethylbenzamide
CID 137261141
1-tert-butyl-6-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137261669

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137261233) is 1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)[nH]c(NCc3ccc(Oc4ccc(F)cc4)nc3)nc21.
What is the InChIKey of 1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XDJRJWNZEHTSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c1-21(2,3)28-18-16(12-25-28)19(29)27-20(26-18)24-11-13-4-9-17(23-10-13)30-15-7-5-14(22)6-8-15/h4-10,12H,11H2,1-3H3,(H2,24,26,27,29).
What are the key properties of 1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 408.44 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[[6-(4-fluorophenoxy)-3-pyridinyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137261233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).