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

C12H13N7O — CID 63221231

IUPAC3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2nc(N)c3cnn(C)c3n2)cn1
InChIInChI=1S/C12H13N7O/c1-7-3-10(20)19(6-14-7)5-9-16-11(13)8-4-15-18(2)12(8)17-9/h3-4,6H,5H2,1-2H3,(H2,13,16,17)
InChIKeyULAONNFAGWWVHQ-UHFFFAOYSA-N
MW271.28 g/mol
LogP-0.14
Rot. Bonds2

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

3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one (PubChem CID 63221231) has the molecular formula C12H13N7O and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one
PubChem CID63221231
Molecular FormulaC12H13N7O
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one
SMILESCc1cc(=O)n(Cc2nc(N)c3cnn(C)c3n2)cn1
InChIInChI=1S/C12H13N7O/c1-7-3-10(20)19(6-14-7)5-9-16-11(13)8-4-15-18(2)12(8)17-9/h3-4,6H,5H2,1-2H3,(H2,13,16,17)
InChIKeyULAONNFAGWWVHQ-UHFFFAOYSA-N
XLogP-0.14
TPSA104.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one (CID 63221231) is 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one is Cc1cc(=O)n(Cc2nc(N)c3cnn(C)c3n2)cn1.
What is the InChIKey of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one?
The InChIKey is ULAONNFAGWWVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O/c1-7-3-10(20)19(6-14-7)5-9-16-11(13)8-4-15-18(2)12(8)17-9/h3-4,6H,5H2,1-2H3,(H2,13,16,17).
What are the key properties of 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one?
3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one has a molecular weight of 271.28 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 63221231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).