1-methyl-4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-9-oxa-1,4-diazaspiro[5.5]undecane

C16H23N5O — CID 139598706

IUPAC1-methyl-4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-9-oxa-1,4-diazaspiro[5.5]undecane
SMILESCc1nc(N2CCN(C)C3(CCOCC3)C2)c2[nH]ccc2n1
InChIInChI=1S/C16H23N5O/c1-12-18-13-3-6-17-14(13)15(19-12)21-8-7-20(2)16(11-21)4-9-22-10-5-16/h3,6,17H,4-5,7-11H2,1-2H3
InChIKeyREDCPJOPDPWTHO-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.57
Rot. Bonds1

About 1-methyl-4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-9-oxa-1,4-diazaspiro[5.5]undecane

1-methyl-4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-9-oxa-1,4-diazaspiro[5.5]undecane (PubChem CID 139598706) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-methyl-4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-9-oxa-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name1-methyl-4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-9-oxa-1,4-diazaspiro[5.5]undecane
PubChem CID139598706
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-methyl-4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-9-oxa-1,4-diazaspiro[5.5]undecane
SMILESCc1nc(N2CCN(C)C3(CCOCC3)C2)c2[nH]ccc2n1
InChIInChI=1S/C16H23N5O/c1-12-18-13-3-6-17-14(13)15(19-12)21-8-7-20(2)16(11-21)4-9-22-10-5-16/h3,6,17H,4-5,7-11H2,1-2H3
InChIKeyREDCPJOPDPWTHO-UHFFFAOYSA-N
XLogP1.57
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane;dihydrochloride
CID 154921209
2-methyl-4-piperazin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 84682986
4-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane
CID 163308783
1-methyl-4-(9-methylpurin-2-yl)-9-oxa-1,4-diazaspiro[5.5]undecane
CID 157017615
1-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)-9-oxa-1,4-diazaspiro[5.5]undecane
CID 139599368
4-[2-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]morpholine
CID 42635323
7-bromo-8-fluoro-2-methyl-4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)quinazoline;ethane
CID 168899638
2-(2-morpholin-4-ylethyl)-7-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175643087
1-methyl-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decane
CID 90265129
6-methyl-2-[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile
CID 98788801
(6S)-1,10-dimethyl-4-thieno[3,2-d]pyrimidin-4-yl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97201141
4-(5-ethyl-2-methylpyrimidin-4-yl)-10-(2-methoxyethyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70716153

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-9-oxa-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 1-methyl-4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-9-oxa-1,4-diazaspiro[5.5]undecane (CID 139598706) is 1-methyl-4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-9-oxa-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 1-methyl-4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-9-oxa-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 1-methyl-4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-9-oxa-1,4-diazaspiro[5.5]undecane is Cc1nc(N2CCN(C)C3(CCOCC3)C2)c2[nH]ccc2n1.
What is the InChIKey of 1-methyl-4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-9-oxa-1,4-diazaspiro[5.5]undecane?
The InChIKey is REDCPJOPDPWTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-12-18-13-3-6-17-14(13)15(19-12)21-8-7-20(2)16(11-21)4-9-22-10-5-16/h3,6,17H,4-5,7-11H2,1-2H3.
What are the key properties of 1-methyl-4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-9-oxa-1,4-diazaspiro[5.5]undecane?
1-methyl-4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-9-oxa-1,4-diazaspiro[5.5]undecane has a molecular weight of 301.39 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)-9-oxa-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 139598706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).