4-[[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1H-pyrimidin-6-one

C14H17N7O — CID 135990828

IUPAC4-[[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1H-pyrimidin-6-one
SMILESCCCc1nc(NCc2cc(=O)[nH]cn2)c2cnn(C)c2n1
InChIInChI=1S/C14H17N7O/c1-3-4-11-19-13(10-7-18-21(2)14(10)20-11)15-6-9-5-12(22)17-8-16-9/h5,7-8H,3-4,6H2,1-2H3,(H,15,19,20)(H,16,17,22)
InChIKeyDXJCSGCMWNKDEO-UHFFFAOYSA-N
MW299.34 g/mol
LogP1.01
Rot. Bonds5

About 4-[[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1H-pyrimidin-6-one

4-[[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1H-pyrimidin-6-one (PubChem CID 135990828) has the molecular formula C14H17N7O and a molecular weight of 299.34 g/mol. Its IUPAC name is 4-[[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1H-pyrimidin-6-one
PubChem CID135990828
Molecular FormulaC14H17N7O
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name4-[[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1H-pyrimidin-6-one
SMILESCCCc1nc(NCc2cc(=O)[nH]cn2)c2cnn(C)c2n1
InChIInChI=1S/C14H17N7O/c1-3-4-11-19-13(10-7-18-21(2)14(10)20-11)15-6-9-5-12(22)17-8-16-9/h5,7-8H,3-4,6H2,1-2H3,(H,15,19,20)(H,16,17,22)
InChIKeyDXJCSGCMWNKDEO-UHFFFAOYSA-N
XLogP1.01
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1H-pyrimidin-6-one (CID 135990828) is 4-[[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1H-pyrimidin-6-one is CCCc1nc(NCc2cc(=O)[nH]cn2)c2cnn(C)c2n1.
What is the InChIKey of 4-[[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1H-pyrimidin-6-one?
The InChIKey is DXJCSGCMWNKDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7O/c1-3-4-11-19-13(10-7-18-21(2)14(10)20-11)15-6-9-5-12(22)17-8-16-9/h5,7-8H,3-4,6H2,1-2H3,(H,15,19,20)(H,16,17,22).
What are the key properties of 4-[[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1H-pyrimidin-6-one?
4-[[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1H-pyrimidin-6-one has a molecular weight of 299.34 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135990828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).