1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol

C17H15F3N4O — CID 155187461

IUPAC1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESOC1CCc2ccccc2C1Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C17H15F3N4O/c18-17(19,20)13-7-11-15(23-13)21-8-22-16(11)24-14-10-4-2-1-3-9(10)5-6-12(14)25/h1-4,7-8,12,14,25H,5-6H2,(H2,21,22,23,24)
InChIKeyRHSWXYKVUOMJAJ-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.44
Rot. Bonds2

About 1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol

1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 155187461) has the molecular formula C17H15F3N4O and a molecular weight of 348.33 g/mol. Its IUPAC name is 1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID155187461
Molecular FormulaC17H15F3N4O
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESOC1CCc2ccccc2C1Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C17H15F3N4O/c18-17(19,20)13-7-11-15(23-13)21-8-22-16(11)24-14-10-4-2-1-3-9(10)5-6-12(14)25/h1-4,7-8,12,14,25H,5-6H2,(H2,21,22,23,24)
InChIKeyRHSWXYKVUOMJAJ-UHFFFAOYSA-N
XLogP3.44
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of 1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol (CID 155187461) is 1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for 1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol is OC1CCc2ccccc2C1Nc1ncnc2[nH]c(C(F)(F)F)cc12.
What is the InChIKey of 1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is RHSWXYKVUOMJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O/c18-17(19,20)13-7-11-15(23-13)21-8-22-16(11)24-14-10-4-2-1-3-9(10)5-6-12(14)25/h1-4,7-8,12,14,25H,5-6H2,(H2,21,22,23,24).
What are the key properties of 1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol?
1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 348.33 g/mol, XLogP of 3.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 155187461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).