1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one

C11H14N6O — CID 26021297

IUPAC1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one
SMILESCn1ncc2c(N3CCNC(=O)CC3)ncnc21
InChIInChI=1S/C11H14N6O/c1-16-10-8(6-15-16)11(14-7-13-10)17-4-2-9(18)12-3-5-17/h6-7H,2-5H2,1H3,(H,12,18)
InChIKeyFUYLTPGOJQAXJZ-UHFFFAOYSA-N
MW246.27 g/mol
LogP-0.31
Rot. Bonds1

About 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one

1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one (PubChem CID 26021297) has the molecular formula C11H14N6O and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one
PubChem CID26021297
Molecular FormulaC11H14N6O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one
SMILESCn1ncc2c(N3CCNC(=O)CC3)ncnc21
InChIInChI=1S/C11H14N6O/c1-16-10-8(6-15-16)11(14-7-13-10)17-4-2-9(18)12-3-5-17/h6-7H,2-5H2,1H3,(H,12,18)
InChIKeyFUYLTPGOJQAXJZ-UHFFFAOYSA-N
XLogP-0.31
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
The IUPAC name of 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one (CID 26021297) is 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one is Cn1ncc2c(N3CCNC(=O)CC3)ncnc21.
What is the InChIKey of 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
The InChIKey is FUYLTPGOJQAXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O/c1-16-10-8(6-15-16)11(14-7-13-10)17-4-2-9(18)12-3-5-17/h6-7H,2-5H2,1H3,(H,12,18).
What are the key properties of 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one has a molecular weight of 246.27 g/mol, XLogP of -0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 26021297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).