1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-(trifluoromethyl)piperidin-4-ol

C25H32F3N7O3 — CID 90183582

IUPAC1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-(trifluoromethyl)piperidin-4-ol
SMILESCC(C)n1c(COC2CCCCO2)nc2cnc(Nc3ccnc(N4CCC(O)C(C(F)(F)F)C4)n3)cc21
InChIInChI=1S/C25H32F3N7O3/c1-15(2)35-18-11-21(30-12-17(18)31-22(35)14-38-23-5-3-4-10-37-23)32-20-6-8-29-24(33-20)34-9-7-19(36)16(13-34)25(26,27)28/h6,8,11-12,15-16,19,23,36H,3-5,7,9-10,13-14H2,1-2H3,(H,29,30,32,33)
InChIKeyYWKHAJAEVOCKBM-UHFFFAOYSA-N
MW535.57 g/mol
LogP4.34
Rot. Bonds7

About 1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-(trifluoromethyl)piperidin-4-ol

1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-(trifluoromethyl)piperidin-4-ol (PubChem CID 90183582) has the molecular formula C25H32F3N7O3 and a molecular weight of 535.57 g/mol. Its IUPAC name is 1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-(trifluoromethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-(trifluoromethyl)piperidin-4-ol
PubChem CID90183582
Molecular FormulaC25H32F3N7O3
Molecular Weight535.57 g/mol
Exact Mass535.25
IUPAC Name1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-(trifluoromethyl)piperidin-4-ol
SMILESCC(C)n1c(COC2CCCCO2)nc2cnc(Nc3ccnc(N4CCC(O)C(C(F)(F)F)C4)n3)cc21
InChIInChI=1S/C25H32F3N7O3/c1-15(2)35-18-11-21(30-12-17(18)31-22(35)14-38-23-5-3-4-10-37-23)32-20-6-8-29-24(33-20)34-9-7-19(36)16(13-34)25(26,27)28/h6,8,11-12,15-16,19,23,36H,3-5,7,9-10,13-14H2,1-2H3,(H,29,30,32,33)
InChIKeyYWKHAJAEVOCKBM-UHFFFAOYSA-N
XLogP4.34
TPSA110.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-(trifluoromethyl)piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-(trifluoromethyl)piperidin-4-ol?
The IUPAC name of 1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-(trifluoromethyl)piperidin-4-ol (CID 90183582) is 1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-(trifluoromethyl)piperidin-4-ol.
What is the SMILES notation for 1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-(trifluoromethyl)piperidin-4-ol?
The canonical SMILES for 1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-(trifluoromethyl)piperidin-4-ol is CC(C)n1c(COC2CCCCO2)nc2cnc(Nc3ccnc(N4CCC(O)C(C(F)(F)F)C4)n3)cc21.
What is the InChIKey of 1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-(trifluoromethyl)piperidin-4-ol?
The InChIKey is YWKHAJAEVOCKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N7O3/c1-15(2)35-18-11-21(30-12-17(18)31-22(35)14-38-23-5-3-4-10-37-23)32-20-6-8-29-24(33-20)34-9-7-19(36)16(13-34)25(26,27)28/h6,8,11-12,15-16,19,23,36H,3-5,7,9-10,13-14H2,1-2H3,(H,29,30,32,33).
What are the key properties of 1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-(trifluoromethyl)piperidin-4-ol?
1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-(trifluoromethyl)piperidin-4-ol has a molecular weight of 535.57 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-(trifluoromethyl)piperidin-4-ol is sourced from PubChem (CID 90183582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).