4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

C17H26N6O — CID 70735297

IUPAC4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
SMILESCc1nn(C)c2ncnc(N3CCCOC(CN4CCCC4)C3)c12
InChIInChI=1S/C17H26N6O/c1-13-15-16(21(2)20-13)18-12-19-17(15)23-8-5-9-24-14(11-23)10-22-6-3-4-7-22/h12,14H,3-11H2,1-2H3
InChIKeyALBFRSZOJAFKFG-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.36
Rot. Bonds3

About 4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane (PubChem CID 70735297) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
PubChem CID70735297
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
SMILESCc1nn(C)c2ncnc(N3CCCOC(CN4CCCC4)C3)c12
InChIInChI=1S/C17H26N6O/c1-13-15-16(21(2)20-13)18-12-19-17(15)23-8-5-9-24-14(11-23)10-22-6-3-4-7-22/h12,14H,3-11H2,1-2H3
InChIKeyALBFRSZOJAFKFG-UHFFFAOYSA-N
XLogP1.36
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane with MolForge

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Related Compounds

(2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 97206906
(2R)-4-[6-(methoxymethyl)pyrimidin-4-yl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 97187396
4-[(3R)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[5,4-d]pyrimidine
CID 95880816
1-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-(hydroxymethyl)piperidin-4-ol
CID 70749775
(2R)-4-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 95211754
1-methyl-4-[4-[[(2S)-oxan-2-yl]methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 31271704
(2R)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine
CID 95274101
7-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 70726118
1,3-dimethyl-N-(4-pyrrolidin-1-ylbutyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110431932
3,6-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-[1,2]oxazolo[5,4-d]pyrimidine
CID 72903849
4-(2-ethyl-1,4-oxazepan-4-yl)-5-methylpyrimidin-2-amine
CID 114218859
(2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
CID 99926715

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane (CID 70735297) is 4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane is Cc1nn(C)c2ncnc(N3CCCOC(CN4CCCC4)C3)c12.
What is the InChIKey of 4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The InChIKey is ALBFRSZOJAFKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-13-15-16(21(2)20-13)18-12-19-17(15)23-8-5-9-24-14(11-23)10-22-6-3-4-7-22/h12,14H,3-11H2,1-2H3.
What are the key properties of 4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane has a molecular weight of 330.44 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 70735297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).