6-amino-2-methyl-4-[[(1S)-2-methylcyclobut-2-en-1-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one

C12H15N5O — CID 139505249

IUPAC6-amino-2-methyl-4-[[(1S)-2-methylcyclobut-2-en-1-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCC1=CC[C@@H]1Nc1cc(N)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C12H15N5O/c1-6-3-4-7(6)14-8-5-9(13)15-11-10(8)12(18)17(2)16-11/h3,5,7H,4H2,1-2H3,(H4,13,14,15,16)/t7-/m0/s1
InChIKeyFCCQVJVSYAHVGS-ZETCQYMHSA-N
MW245.29 g/mol
LogP0.97
Rot. Bonds2

About 6-amino-2-methyl-4-[[(1S)-2-methylcyclobut-2-en-1-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one

6-amino-2-methyl-4-[[(1S)-2-methylcyclobut-2-en-1-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 139505249) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 6-amino-2-methyl-4-[[(1S)-2-methylcyclobut-2-en-1-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-amino-2-methyl-4-[[(1S)-2-methylcyclobut-2-en-1-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID139505249
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name6-amino-2-methyl-4-[[(1S)-2-methylcyclobut-2-en-1-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCC1=CC[C@@H]1Nc1cc(N)nc2[nH]n(C)c(=O)c12
InChIInChI=1S/C12H15N5O/c1-6-3-4-7(6)14-8-5-9(13)15-11-10(8)12(18)17(2)16-11/h3,5,7H,4H2,1-2H3,(H4,13,14,15,16)/t7-/m0/s1
InChIKeyFCCQVJVSYAHVGS-ZETCQYMHSA-N
XLogP0.97
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,6-Dimethyl-1,2-dihydro-3h-pyrazolo[3,4-b]pyridin-3-one
CID 230045
1,4,6-trimethyl-1H,2H,3H-pyrazolo(3,4-b)pyridin-3-one
CID 2728743
1-hexan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
CID 3436932
4,6-dimethyl-1-(pentan-3-yl)-1H-pyrazolo[3,4-b]pyridin-3-ol
CID 757651
4,6-Dimethyl-1-(pentan-2-yl)-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one
CID 2947675
1-cycloheptyl-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-ol
CID 757649
4,6-dimethyl-1-octan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one
CID 3925755
1-Isopropyl-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-ol
CID 652826
4,6-dimethyl-1-(1,2,5-trimethylpiperidin-4-yl)-1H-pyrazolo[3,4-b]pyridin-3-ol
CID 663830
4,6-Dimethyl-2-phenyl-2H-pyrazolo[3,4-b]pyridin-3-ol
CID 712750
1-heptan-4-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
CID 945786
1-sec-Butyl-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-ol
CID 647433

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methyl-4-[[(1S)-2-methylcyclobut-2-en-1-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-amino-2-methyl-4-[[(1S)-2-methylcyclobut-2-en-1-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one (CID 139505249) is 6-amino-2-methyl-4-[[(1S)-2-methylcyclobut-2-en-1-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-amino-2-methyl-4-[[(1S)-2-methylcyclobut-2-en-1-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-amino-2-methyl-4-[[(1S)-2-methylcyclobut-2-en-1-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one is CC1=CC[C@@H]1Nc1cc(N)nc2[nH]n(C)c(=O)c12.
What is the InChIKey of 6-amino-2-methyl-4-[[(1S)-2-methylcyclobut-2-en-1-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is FCCQVJVSYAHVGS-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H15N5O/c1-6-3-4-7(6)14-8-5-9(13)15-11-10(8)12(18)17(2)16-11/h3,5,7H,4H2,1-2H3,(H4,13,14,15,16)/t7-/m0/s1.
What are the key properties of 6-amino-2-methyl-4-[[(1S)-2-methylcyclobut-2-en-1-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
6-amino-2-methyl-4-[[(1S)-2-methylcyclobut-2-en-1-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 245.29 g/mol, XLogP of 0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methyl-4-[[(1S)-2-methylcyclobut-2-en-1-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 139505249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).