trans-(1R,3R)-3-[4-[[5-(2-aminopropan-2-yl)-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]cyclohexan-1-ol

C23H27F3N6O2 — CID 165380867

IUPACtrans-(1R,3R)-3-[4-[[5-(2-aminopropan-2-yl)-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]cyclohexan-1-ol
SMILESCC(C)(N)c1cnc(OCC(F)(F)F)c2cnc(Nc3ccnc([C@@H]4CCC[C@@H](O)C4)n3)cc12
InChIInChI=1S/C23H27F3N6O2/c1-22(2,27)17-11-30-21(34-12-23(24,25)26)16-10-29-19(9-15(16)17)31-18-6-7-28-20(32-18)13-4-3-5-14(33)8-13/h6-7,9-11,13-14,33H,3-5,8,12,27H2,1-2H3,(H,28,29,31,32)/t13-,14-/m1/s1
InChIKeySXTWGKOSJPIAGN-ZIAGYGMSSA-N
MW476.50 g/mol
LogP4.32
Rot. Bonds6

About trans-(1R,3R)-3-[4-[[5-(2-aminopropan-2-yl)-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]cyclohexan-1-ol

trans-(1R,3R)-3-[4-[[5-(2-aminopropan-2-yl)-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]cyclohexan-1-ol (PubChem CID 165380867) has the molecular formula C23H27F3N6O2 and a molecular weight of 476.50 g/mol. Its IUPAC name is trans-(1R,3R)-3-[4-[[5-(2-aminopropan-2-yl)-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[4-[[5-(2-aminopropan-2-yl)-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]cyclohexan-1-ol
PubChem CID165380867
Molecular FormulaC23H27F3N6O2
Molecular Weight476.50 g/mol
Exact Mass476.21
IUPAC Nametrans-(1R,3R)-3-[4-[[5-(2-aminopropan-2-yl)-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]cyclohexan-1-ol
SMILESCC(C)(N)c1cnc(OCC(F)(F)F)c2cnc(Nc3ccnc([C@@H]4CCC[C@@H](O)C4)n3)cc12
InChIInChI=1S/C23H27F3N6O2/c1-22(2,27)17-11-30-21(34-12-23(24,25)26)16-10-29-19(9-15(16)17)31-18-6-7-28-20(32-18)13-4-3-5-14(33)8-13/h6-7,9-11,13-14,33H,3-5,8,12,27H2,1-2H3,(H,28,29,31,32)/t13-,14-/m1/s1
InChIKeySXTWGKOSJPIAGN-ZIAGYGMSSA-N
XLogP4.32
TPSA119.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze trans-(1R,3R)-3-[4-[[5-(2-aminopropan-2-yl)-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[4-[[5-(2-aminopropan-2-yl)-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]cyclohexan-1-ol?
The IUPAC name of trans-(1R,3R)-3-[4-[[5-(2-aminopropan-2-yl)-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]cyclohexan-1-ol (CID 165380867) is trans-(1R,3R)-3-[4-[[5-(2-aminopropan-2-yl)-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,3R)-3-[4-[[5-(2-aminopropan-2-yl)-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,3R)-3-[4-[[5-(2-aminopropan-2-yl)-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]cyclohexan-1-ol is CC(C)(N)c1cnc(OCC(F)(F)F)c2cnc(Nc3ccnc([C@@H]4CCC[C@@H](O)C4)n3)cc12.
What is the InChIKey of trans-(1R,3R)-3-[4-[[5-(2-aminopropan-2-yl)-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]cyclohexan-1-ol?
The InChIKey is SXTWGKOSJPIAGN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C23H27F3N6O2/c1-22(2,27)17-11-30-21(34-12-23(24,25)26)16-10-29-19(9-15(16)17)31-18-6-7-28-20(32-18)13-4-3-5-14(33)8-13/h6-7,9-11,13-14,33H,3-5,8,12,27H2,1-2H3,(H,28,29,31,32)/t13-,14-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[4-[[5-(2-aminopropan-2-yl)-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]cyclohexan-1-ol?
trans-(1R,3R)-3-[4-[[5-(2-aminopropan-2-yl)-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]cyclohexan-1-ol has a molecular weight of 476.50 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[4-[[5-(2-aminopropan-2-yl)-8-(2,2,2-trifluoroethoxy)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 165380867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).