2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol

C23H21F3N4O — CID 149217160

IUPAC2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCCCC1Nc1ncc2cncc(C3=CCc4cc(C(F)(F)F)ccc43)c2n1
InChIInChI=1S/C23H21F3N4O/c24-23(25,26)15-6-8-16-13(9-15)5-7-17(16)18-12-27-10-14-11-28-22(30-21(14)18)29-19-3-1-2-4-20(19)31/h6-12,19-20,31H,1-5H2,(H,28,29,30)
InChIKeyXHSNJPJGOHATLR-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.75
Rot. Bonds3

About 2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol

2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 149217160) has the molecular formula C23H21F3N4O and a molecular weight of 426.44 g/mol. Its IUPAC name is 2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol
PubChem CID149217160
Molecular FormulaC23H21F3N4O
Molecular Weight426.44 g/mol
Exact Mass426.17
IUPAC Name2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol
SMILESOC1CCCCC1Nc1ncc2cncc(C3=CCc4cc(C(F)(F)F)ccc43)c2n1
InChIInChI=1S/C23H21F3N4O/c24-23(25,26)15-6-8-16-13(9-15)5-7-17(16)18-12-27-10-14-11-28-22(30-21(14)18)29-19-3-1-2-4-20(19)31/h6-12,19-20,31H,1-5H2,(H,28,29,30)
InChIKeyXHSNJPJGOHATLR-UHFFFAOYSA-N
XLogP4.75
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 149217160) is 2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol is OC1CCCCC1Nc1ncc2cncc(C3=CCc4cc(C(F)(F)F)ccc43)c2n1.
What is the InChIKey of 2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is XHSNJPJGOHATLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O/c24-23(25,26)15-6-8-16-13(9-15)5-7-17(16)18-12-27-10-14-11-28-22(30-21(14)18)29-19-3-1-2-4-20(19)31/h6-12,19-20,31H,1-5H2,(H,28,29,30).
What are the key properties of 2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol?
2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 426.44 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[5-(trifluoromethyl)-3H-inden-1-yl]pyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 149217160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).