1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C16H17ClFN5 — CID 71605749

IUPAC1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(Cc2ccc(F)c(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C16H17ClFN5/c1-16(2,3)23-15-13(14(19)20-8-21-15)12(22-23)7-9-4-5-11(18)10(17)6-9/h4-6,8H,7H2,1-3H3,(H2,19,20,21)
InChIKeyFOHYWRFSSYKEMV-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.55
Rot. Bonds2

About 1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 71605749) has the molecular formula C16H17ClFN5 and a molecular weight of 333.80 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID71605749
Molecular FormulaC16H17ClFN5
Molecular Weight333.80 g/mol
Exact Mass333.12
IUPAC Name1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1nc(Cc2ccc(F)c(Cl)c2)c2c(N)ncnc21
InChIInChI=1S/C16H17ClFN5/c1-16(2,3)23-15-13(14(19)20-8-21-15)12(22-23)7-9-4-5-11(18)10(17)6-9/h4-6,8H,7H2,1-3H3,(H2,19,20,21)
InChIKeyFOHYWRFSSYKEMV-UHFFFAOYSA-N
XLogP3.55
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Chlorophenyl)-1-(1,1-dimethylethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 4878
1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine
CID 1400
1-(tert-Butyl)-3-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 10492061
Unc569
CID 53355503
1-Tert-Butyl-3-[(3-Chlorophenyl)methyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 59633494
3MB-PP1
CID 24865390
1-Tert-butyl-3-naphthalen-1-ylpyrazolo(3,4-d)pyrimidin-4-amine
CID 4877
1-(1,1-Dimethylethyl)-3-(1-naphthalenylmethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 5154691
1-Tert-Butyl-3-Naphthalen-2-Yl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 5059890
1,3-diphenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327820
3-(3-aminophenyl)-N-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327844
3-(4-aminophenyl)-N-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327846

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 71605749) is 1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)n1nc(Cc2ccc(F)c(Cl)c2)c2c(N)ncnc21.
What is the InChIKey of 1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FOHYWRFSSYKEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN5/c1-16(2,3)23-15-13(14(19)20-8-21-15)12(22-23)7-9-4-5-11(18)10(17)6-9/h4-6,8H,7H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 333.80 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 71605749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).