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

C25H35N7O3 — CID 90183593

IUPAC(3R,4S)-3-methyl-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(N4CC[C@H](O)[C@H](C)C4)n3)cc21
InChIInChI=1S/C25H35N7O3/c1-16(2)32-19-12-22(27-13-18(19)28-23(32)15-35-24-6-4-5-11-34-24)29-21-7-9-26-25(30-21)31-10-8-20(33)17(3)14-31/h7,9,12-13,16-17,20,24,33H,4-6,8,10-11,14-15H2,1-3H3,(H,26,27,29,30)/t17-,20+,24?/m1/s1
InChIKeyRAKGFCWCAYNJEH-VKXIFEQMSA-N
MW481.60 g/mol
LogP3.80
Rot. Bonds7

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

(3R,4S)-3-methyl-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 90183593) has the molecular formula C25H35N7O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is (3R,4S)-3-methyl-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 Name(3R,4S)-3-methyl-1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol
PubChem CID90183593
Molecular FormulaC25H35N7O3
Molecular Weight481.60 g/mol
Exact Mass481.28
IUPAC Name(3R,4S)-3-methyl-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(N4CC[C@H](O)[C@H](C)C4)n3)cc21
InChIInChI=1S/C25H35N7O3/c1-16(2)32-19-12-22(27-13-18(19)28-23(32)15-35-24-6-4-5-11-34-24)29-21-7-9-26-25(30-21)31-10-8-20(33)17(3)14-31/h7,9,12-13,16-17,20,24,33H,4-6,8,10-11,14-15H2,1-3H3,(H,26,27,29,30)/t17-,20+,24?/m1/s1
InChIKeyRAKGFCWCAYNJEH-VKXIFEQMSA-N
XLogP3.80
TPSA110.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R,4S)-3-methyl-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 (3R,4S)-3-methyl-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 (3R,4S)-3-methyl-1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 90183593) is (3R,4S)-3-methyl-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 (3R,4S)-3-methyl-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 (3R,4S)-3-methyl-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(N4CC[C@H](O)[C@H](C)C4)n3)cc21.
What is the InChIKey of (3R,4S)-3-methyl-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 RAKGFCWCAYNJEH-VKXIFEQMSA-N. The full InChI is InChI=1S/C25H35N7O3/c1-16(2)32-19-12-22(27-13-18(19)28-23(32)15-35-24-6-4-5-11-34-24)29-21-7-9-26-25(30-21)31-10-8-20(33)17(3)14-31/h7,9,12-13,16-17,20,24,33H,4-6,8,10-11,14-15H2,1-3H3,(H,26,27,29,30)/t17-,20+,24?/m1/s1.
What are the key properties of (3R,4S)-3-methyl-1-[4-[[2-(oxan-2-yloxymethyl)-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
(3R,4S)-3-methyl-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 481.60 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-methyl-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 90183593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).