6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

C17H15ClN6O2 — CID 142329790

IUPAC6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(Nc2cc(Cl)nc3[nH]n(C)c(=O)c23)cccc1-c1cnc[nH]1
InChIInChI=1S/C17H15ClN6O2/c1-24-17(25)14-11(6-13(18)22-16(14)23-24)21-10-5-3-4-9(15(10)26-2)12-7-19-8-20-12/h3-8H,1-2H3,(H,19,20)(H2,21,22,23)
InChIKeyLSFXRECHTVJNAQ-UHFFFAOYSA-N
MW370.80 g/mol
LogP3.06
Rot. Bonds4

About 6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one

6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 142329790) has the molecular formula C17H15ClN6O2 and a molecular weight of 370.80 g/mol. Its IUPAC name is 6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID142329790
Molecular FormulaC17H15ClN6O2
Molecular Weight370.80 g/mol
Exact Mass370.09
IUPAC Name6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCOc1c(Nc2cc(Cl)nc3[nH]n(C)c(=O)c23)cccc1-c1cnc[nH]1
InChIInChI=1S/C17H15ClN6O2/c1-24-17(25)14-11(6-13(18)22-16(14)23-24)21-10-5-3-4-9(15(10)26-2)12-7-19-8-20-12/h3-8H,1-2H3,(H,19,20)(H2,21,22,23)
InChIKeyLSFXRECHTVJNAQ-UHFFFAOYSA-N
XLogP3.06
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438612
6-chloro-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane
CID 142329931
N-[4-[2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 134438611
4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438526
4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438497
6-chloro-4-(3,4-difluoro-2-methoxyanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;cyclopropanecarboxamide;4,6-dichloro-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one;3,4-difluoro-2-methoxyaniline;N-[4-(3,4-difluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 163850301
6-[[4-(hydroxymethyl)-2-pyridinyl]amino]-4-[2-methoxy-3-(2-methyltetrazol-5-yl)anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438529
6-[[4-[3-(2,3-dimethyl-1H-tetrazol-5-yl)-2-methoxyanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
CID 166647439
N-[4-[2-methoxy-3-(2-oxopyrrolidin-1-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 134438999
N'-[amino(methyl)amino]-2-methoxy-3-[[2-methyl-6-[(1-methylpyrazol-3-yl)amino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzenecarboximidamide
CID 166647458
2-methoxy-3-[[2-methyl-3-oxo-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile
CID 134438947
6-[[4-[2-methoxy-3-(2-methyl-1,5-dihydro-1,2,4-triazol-5-yl)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyrimidine-4-carbonitrile
CID 166992409

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one (CID 142329790) is 6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is COc1c(Nc2cc(Cl)nc3[nH]n(C)c(=O)c23)cccc1-c1cnc[nH]1.
What is the InChIKey of 6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is LSFXRECHTVJNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O2/c1-24-17(25)14-11(6-13(18)22-16(14)23-24)21-10-5-3-4-9(15(10)26-2)12-7-19-8-20-12/h3-8H,1-2H3,(H,19,20)(H2,21,22,23).
What are the key properties of 6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one?
6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 370.80 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 142329790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).