3-(3-chlorophenoxy)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C16H13ClF3N5O — CID 130431677

IUPAC3-(3-chlorophenoxy)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1(C(F)(F)F)CC1
InChIInChI=1S/C16H13ClF3N5O/c17-9-2-1-3-10(6-9)26-14-11-12(21)22-8-23-13(11)25(24-14)7-15(4-5-15)16(18,19)20/h1-3,6,8H,4-5,7H2,(H2,21,22,23)
InChIKeyQUACYGKHEFHFCO-UHFFFAOYSA-N
MW383.76 g/mol
LogP4.20
Rot. Bonds4

About 3-(3-chlorophenoxy)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-(3-chlorophenoxy)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 130431677) has the molecular formula C16H13ClF3N5O and a molecular weight of 383.76 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID130431677
Molecular FormulaC16H13ClF3N5O
Molecular Weight383.76 g/mol
Exact Mass383.08
IUPAC Name3-(3-chlorophenoxy)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1(C(F)(F)F)CC1
InChIInChI=1S/C16H13ClF3N5O/c17-9-2-1-3-10(6-9)26-14-11-12(21)22-8-23-13(11)25(24-14)7-15(4-5-15)16(18,19)20/h1-3,6,8H,4-5,7H2,(H2,21,22,23)
InChIKeyQUACYGKHEFHFCO-UHFFFAOYSA-N
XLogP4.20
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-((3-Chlorophenoxy)methyl)-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 53472153
1-Tert-Butyl-3-(3-Chlorophenoxy)-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 59633812
3-(3-Chlorophenoxy)-1-[(Piperidin-4-Yl)methyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 129012139
1-Tert-butyl-3-[3-(trifluoromethyl)phenoxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633704
1-Tert-butyl-3-(3,5-difluorophenoxy)pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633728
4-[[4-Amino-3-(3-chlorophenoxy)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-2-one
CID 130431658
3-(3-Chlorophenoxy)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431659
3-(3-Chlorophenoxy)-1-[(3,3-difluoropiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431660
3-(3-Chlorophenoxy)-1-(pyridin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431670
3-(3-Chlorophenoxy)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431673
3-(3-Chloro-4-fluorophenoxy)-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431683
3-(3-Chlorophenoxy)-1-(pyrrolidin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130431688

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(3-chlorophenoxy)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 130431677) is 3-(3-chlorophenoxy)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(3-chlorophenoxy)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(3-chlorophenoxy)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1(C(F)(F)F)CC1.
What is the InChIKey of 3-(3-chlorophenoxy)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QUACYGKHEFHFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5O/c17-9-2-1-3-10(6-9)26-14-11-12(21)22-8-23-13(11)25(24-14)7-15(4-5-15)16(18,19)20/h1-3,6,8H,4-5,7H2,(H2,21,22,23).
What are the key properties of 3-(3-chlorophenoxy)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-(3-chlorophenoxy)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 383.76 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 130431677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).