propan-2-yl 4-[[7-(2-methyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

C21H27N5O3 — CID 24900242

IUPACpropan-2-yl 4-[[7-(2-methyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCc1ncccc1N1CCc2c(OC3CCN(C(=O)OC(C)C)CC3)ncnc21
InChIInChI=1S/C21H27N5O3/c1-14(2)28-21(27)25-10-6-16(7-11-25)29-20-17-8-12-26(19(17)23-13-24-20)18-5-4-9-22-15(18)3/h4-5,9,13-14,16H,6-8,10-12H2,1-3H3
InChIKeyUTACZNPUGSYRHK-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.26
Rot. Bonds4

About propan-2-yl 4-[[7-(2-methyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

propan-2-yl 4-[[7-(2-methyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (PubChem CID 24900242) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is propan-2-yl 4-[[7-(2-methyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[7-(2-methyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
PubChem CID24900242
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Namepropan-2-yl 4-[[7-(2-methyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCc1ncccc1N1CCc2c(OC3CCN(C(=O)OC(C)C)CC3)ncnc21
InChIInChI=1S/C21H27N5O3/c1-14(2)28-21(27)25-10-6-16(7-11-25)29-20-17-8-12-26(19(17)23-13-24-20)18-5-4-9-22-15(18)3/h4-5,9,13-14,16H,6-8,10-12H2,1-3H3
InChIKeyUTACZNPUGSYRHK-UHFFFAOYSA-N
XLogP3.26
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[7-(2-methyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[7-(2-methyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (CID 24900242) is propan-2-yl 4-[[7-(2-methyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[7-(2-methyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[7-(2-methyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is Cc1ncccc1N1CCc2c(OC3CCN(C(=O)OC(C)C)CC3)ncnc21.
What is the InChIKey of propan-2-yl 4-[[7-(2-methyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The InChIKey is UTACZNPUGSYRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-14(2)28-21(27)25-10-6-16(7-11-25)29-20-17-8-12-26(19(17)23-13-24-20)18-5-4-9-22-15(18)3/h4-5,9,13-14,16H,6-8,10-12H2,1-3H3.
What are the key properties of propan-2-yl 4-[[7-(2-methyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
propan-2-yl 4-[[7-(2-methyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[7-(2-methyl-3-pyridinyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 24900242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).