N-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C16H22N4O2 — CID 167843829

IUPACN-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCOC1CC(Nc2ncnc3[nH]ccc23)C12CCOCC2
InChIInChI=1S/C16H22N4O2/c1-2-22-13-9-12(16(13)4-7-21-8-5-16)20-15-11-3-6-17-14(11)18-10-19-15/h3,6,10,12-13H,2,4-5,7-9H2,1H3,(H2,17,18,19,20)
InChIKeyMCJAMWGREJJMON-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.34
Rot. Bonds4

About N-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167843829) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID167843829
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC NameN-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCOC1CC(Nc2ncnc3[nH]ccc23)C12CCOCC2
InChIInChI=1S/C16H22N4O2/c1-2-22-13-9-12(16(13)4-7-21-8-5-16)20-15-11-3-6-17-14(11)18-10-19-15/h3,6,10,12-13H,2,4-5,7-9H2,1H3,(H2,17,18,19,20)
InChIKeyMCJAMWGREJJMON-UHFFFAOYSA-N
XLogP2.34
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 136532265
N-(2-fluorocyclopentyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 126857850
3-ethoxy-N-(2-iodophenyl)spiro[3.4]octan-1-amine
CID 64864038
N-(2,6-dichlorophenyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 65468186
N-[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 155773580
N-(3,3-difluoropiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 145134213
N-[(3R,5S)-5-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118115879
3-ethoxy-N-(4-ethoxyphenyl)spiro[3.3]heptan-1-amine
CID 65295079
5-bromo-N-(3-ethoxyspiro[3.3]heptan-1-yl)pyridin-2-amine
CID 133353747
N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175758651
(1S,3R)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine
CID 124618603
(1R,3S)-3-ethoxy-N-[(3-fluoro-4-methoxyphenyl)methyl]-7-oxaspiro[3.5]nonan-1-amine
CID 124618606

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 167843829) is N-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CCOC1CC(Nc2ncnc3[nH]ccc23)C12CCOCC2.
What is the InChIKey of N-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MCJAMWGREJJMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-2-22-13-9-12(16(13)4-7-21-8-5-16)20-15-11-3-6-17-14(11)18-10-19-15/h3,6,10,12-13H,2,4-5,7-9H2,1H3,(H2,17,18,19,20).
What are the key properties of N-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 302.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxy-7-oxaspiro[3.5]nonan-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167843829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).