2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine

C24H23F3N6O2 — CID 146447716

IUPAC2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2nn(C3CCCCC3OCc3ccccc3)c(Oc3cc(C(F)(F)F)ccn3)c12
InChIInChI=1S/C24H23F3N6O2/c25-24(26,27)16-10-11-29-19(12-16)35-23-20-21(28)30-14-31-22(20)32-33(23)17-8-4-5-9-18(17)34-13-15-6-2-1-3-7-15/h1-3,6-7,10-12,14,17-18H,4-5,8-9,13H2,(H2,28,30,31,32)
InChIKeyPBQUWKRHXYFUGM-UHFFFAOYSA-N
MW484.48 g/mol
LogP5.32
Rot. Bonds6

About 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine

2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 146447716) has the molecular formula C24H23F3N6O2 and a molecular weight of 484.48 g/mol. Its IUPAC name is 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID146447716
Molecular FormulaC24H23F3N6O2
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC Name2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2nn(C3CCCCC3OCc3ccccc3)c(Oc3cc(C(F)(F)F)ccn3)c12
InChIInChI=1S/C24H23F3N6O2/c25-24(26,27)16-10-11-29-19(12-16)35-23-20-21(28)30-14-31-22(20)32-33(23)17-8-4-5-9-18(17)34-13-15-6-2-1-3-7-15/h1-3,6-7,10-12,14,17-18H,4-5,8-9,13H2,(H2,28,30,31,32)
InChIKeyPBQUWKRHXYFUGM-UHFFFAOYSA-N
XLogP5.32
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

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CID 9604943
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CID 53239950
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CID 155126886
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CID 155668394
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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine (CID 146447716) is 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2nn(C3CCCCC3OCc3ccccc3)c(Oc3cc(C(F)(F)F)ccn3)c12.
What is the InChIKey of 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PBQUWKRHXYFUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O2/c25-24(26,27)16-10-11-29-19(12-16)35-23-20-21(28)30-14-31-22(20)32-33(23)17-8-4-5-9-18(17)34-13-15-6-2-1-3-7-15/h1-3,6-7,10-12,14,17-18H,4-5,8-9,13H2,(H2,28,30,31,32).
What are the key properties of 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine?
2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 484.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146447716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).