1-tert-butyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C16H16F3N5O — CID 42633305

IUPAC1-tert-butyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIInChI=1S/C16H16F3N5O/c1-15(2,3)24-14-12(8-22-24)13(20-9-21-14)23-10-4-6-11(7-5-10)25-16(17,18)19/h4-9H,1-3H3,(H,20,21,23)
InChIKeyRWJIYVMIMXSSGS-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.22
Rot. Bonds3

About 1-tert-butyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-tert-butyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 42633305) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-tert-butyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID42633305
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name1-tert-butyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIInChI=1S/C16H16F3N5O/c1-15(2,3)24-14-12(8-22-24)13(20-9-21-14)23-10-4-6-11(7-5-10)25-16(17,18)19/h4-9H,1-3H3,(H,20,21,23)
InChIKeyRWJIYVMIMXSSGS-UHFFFAOYSA-N
XLogP4.22
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methoxyphenyl)-1-methyl-6-morpholino-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456450
N-(3-methoxyphenyl)-1-methyl-6-(4-methylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456451
N~7~-(4-Ethoxyphenyl)-6-Methyl-N~5~-[(3s)-Piperidin-3-Yl]pyrazolo[1,5-A]pyrimidine-5,7-Diamine
CID 49867482
(S)-4-(6-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 76282073
trans-N-[3-(4-methoxy-phenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-cyclohexane-1,4-diamine
CID 90389602
N-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110875107
N-(4-phenoxyphenyl)-7h-pyrrolo[2,3-d]pyrimidin-4-amine
CID 141025097
Sdccggsk-0000007.P001
CID 9604943
N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53239950
1-(5-Fluoro-2-methoxyphenyl)-4-[1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine
CID 72547759
N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155126886
N-(4-methoxyphenyl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 71595131

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 42633305) is 1-tert-butyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)n1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21.
What is the InChIKey of 1-tert-butyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is RWJIYVMIMXSSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c1-15(2,3)24-14-12(8-22-24)13(20-9-21-14)23-10-4-6-11(7-5-10)25-16(17,18)19/h4-9H,1-3H3,(H,20,21,23).
What are the key properties of 1-tert-butyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 351.33 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 42633305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).