N-[5-chloro-2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]phenyl]-N-methylmethanesulfinamide

C15H15Cl2N5O2S — CID 142329884

IUPACN-[5-chloro-2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]phenyl]-N-methylmethanesulfinamide
SMILESCN(c1cc(Cl)ccc1Nc1cc(Cl)nc2[nH]n(C)c(=O)c12)S(C)=O
InChIInChI=1S/C15H15Cl2N5O2S/c1-21-15(23)13-10(7-12(17)19-14(13)20-21)18-9-5-4-8(16)6-11(9)22(2)25(3)24/h4-7H,1-3H3,(H2,18,19,20)
InChIKeyFCVQZYYTCSVOTB-UHFFFAOYSA-N
MW400.29 g/mol
LogP3.04
Rot. Bonds4

About N-[5-chloro-2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]phenyl]-N-methylmethanesulfinamide

N-[5-chloro-2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]phenyl]-N-methylmethanesulfinamide (PubChem CID 142329884) has the molecular formula C15H15Cl2N5O2S and a molecular weight of 400.29 g/mol. Its IUPAC name is N-[5-chloro-2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]phenyl]-N-methylmethanesulfinamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]phenyl]-N-methylmethanesulfinamide
PubChem CID142329884
Molecular FormulaC15H15Cl2N5O2S
Molecular Weight400.29 g/mol
Exact Mass399.03
IUPAC NameN-[5-chloro-2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]phenyl]-N-methylmethanesulfinamide
SMILESCN(c1cc(Cl)ccc1Nc1cc(Cl)nc2[nH]n(C)c(=O)c12)S(C)=O
InChIInChI=1S/C15H15Cl2N5O2S/c1-21-15(23)13-10(7-12(17)19-14(13)20-21)18-9-5-4-8(16)6-11(9)22(2)25(3)24/h4-7H,1-3H3,(H2,18,19,20)
InChIKeyFCVQZYYTCSVOTB-UHFFFAOYSA-N
XLogP3.04
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-methyl-4-(2-methylsulfinylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one;ethane
CID 142329931
6-chloro-4-[3-(1H-imidazol-5-yl)-2-methoxyanilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 142329790
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
N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(methoxymethyl)phenyl]-N-methylmethanesulfinamide;ethane
CID 142334502
4-(4-cyclopropyl-2-methylsulfonylanilino)-6-[(5,6-dimethylpyrazin-2-yl)amino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438858
2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
CID 163567456
4-(3-fluoro-2-methoxyanilino)-2-methyl-6-[(5-methyl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438526
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
1-[2-methyl-4-[(2-methyl-4H-chromeno[4,3-c]pyrazol-6-yl)amino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 175760883
4-chloro-1-N-pyridin-4-ylbenzene-1,2-diamine
CID 2815904
6-amino-2-methyl-4-[[(1S)-2-methylcyclobut-2-en-1-yl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
CID 139505249
6-chloro-N-(4-chloro-2-methylphenyl)pyrazine-2-carboxamide
CID 103336937

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]phenyl]-N-methylmethanesulfinamide?
The IUPAC name of N-[5-chloro-2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]phenyl]-N-methylmethanesulfinamide (CID 142329884) is N-[5-chloro-2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]phenyl]-N-methylmethanesulfinamide.
What is the SMILES notation for N-[5-chloro-2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]phenyl]-N-methylmethanesulfinamide?
The canonical SMILES for N-[5-chloro-2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]phenyl]-N-methylmethanesulfinamide is CN(c1cc(Cl)ccc1Nc1cc(Cl)nc2[nH]n(C)c(=O)c12)S(C)=O.
What is the InChIKey of N-[5-chloro-2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]phenyl]-N-methylmethanesulfinamide?
The InChIKey is FCVQZYYTCSVOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N5O2S/c1-21-15(23)13-10(7-12(17)19-14(13)20-21)18-9-5-4-8(16)6-11(9)22(2)25(3)24/h4-7H,1-3H3,(H2,18,19,20).
What are the key properties of N-[5-chloro-2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]phenyl]-N-methylmethanesulfinamide?
N-[5-chloro-2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]phenyl]-N-methylmethanesulfinamide has a molecular weight of 400.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]phenyl]-N-methylmethanesulfinamide is sourced from PubChem (CID 142329884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).