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

C27H36FN7O3 — CID 90177683

IUPAC4-cyclopropyl-3-fluoro-1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)n1c(COC2CCCCO2)nc2cnc(Nc3ccnc(N4CCC(O)(C5CC5)C(F)C4)n3)cc21
InChIInChI=1S/C27H36FN7O3/c1-17(2)35-20-13-23(30-14-19(20)31-24(35)16-38-25-5-3-4-12-37-25)32-22-8-10-29-26(33-22)34-11-9-27(36,18-6-7-18)21(28)15-34/h8,10,13-14,17-18,21,25,36H,3-7,9,11-12,15-16H2,1-2H3,(H,29,30,32,33)
InChIKeyBYIYBGYAJBKYKY-UHFFFAOYSA-N
MW525.63 g/mol
LogP4.28
Rot. Bonds8

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

4-cyclopropyl-3-fluoro-1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 90177683) has the molecular formula C27H36FN7O3 and a molecular weight of 525.63 g/mol. Its IUPAC name is 4-cyclopropyl-3-fluoro-1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-cyclopropyl-3-fluoro-1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
PubChem CID90177683
Molecular FormulaC27H36FN7O3
Molecular Weight525.63 g/mol
Exact Mass525.29
IUPAC Name4-cyclopropyl-3-fluoro-1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)n1c(COC2CCCCO2)nc2cnc(Nc3ccnc(N4CCC(O)(C5CC5)C(F)C4)n3)cc21
InChIInChI=1S/C27H36FN7O3/c1-17(2)35-20-13-23(30-14-19(20)31-24(35)16-38-25-5-3-4-12-37-25)32-22-8-10-29-26(33-22)34-11-9-27(36,18-6-7-18)21(28)15-34/h8,10,13-14,17-18,21,25,36H,3-7,9,11-12,15-16H2,1-2H3,(H,29,30,32,33)
InChIKeyBYIYBGYAJBKYKY-UHFFFAOYSA-N
XLogP4.28
TPSA110.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-fluoro-1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 4-cyclopropyl-3-fluoro-1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 90177683) is 4-cyclopropyl-3-fluoro-1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 4-cyclopropyl-3-fluoro-1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 4-cyclopropyl-3-fluoro-1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol is CC(C)n1c(COC2CCCCO2)nc2cnc(Nc3ccnc(N4CCC(O)(C5CC5)C(F)C4)n3)cc21.
What is the InChIKey of 4-cyclopropyl-3-fluoro-1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is BYIYBGYAJBKYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN7O3/c1-17(2)35-20-13-23(30-14-19(20)31-24(35)16-38-25-5-3-4-12-37-25)32-22-8-10-29-26(33-22)34-11-9-27(36,18-6-7-18)21(28)15-34/h8,10,13-14,17-18,21,25,36H,3-7,9,11-12,15-16H2,1-2H3,(H,29,30,32,33).
What are the key properties of 4-cyclopropyl-3-fluoro-1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
4-cyclopropyl-3-fluoro-1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 525.63 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-fluoro-1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 90177683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).