N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

C19H22N6O4S — CID 134438490

IUPACN-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCN(c1ccccc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12)S(C)(=O)=O
InChIInChI=1S/C19H22N6O4S/c1-24-19(27)16-13(10-15(21-17(16)23-24)22-18(26)11-8-9-11)20-12-6-4-5-7-14(12)25(2)30(3,28)29/h4-7,10-11H,8-9H2,1-3H3,(H3,20,21,22,23,26)
InChIKeyXEVABYNENISZCB-UHFFFAOYSA-N
MW430.49 g/mol
LogP1.75
Rot. Bonds6

About N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 134438490) has the molecular formula C19H22N6O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID134438490
Molecular FormulaC19H22N6O4S
Molecular Weight430.49 g/mol
Exact Mass430.14
IUPAC NameN-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCN(c1ccccc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12)S(C)(=O)=O
InChIInChI=1S/C19H22N6O4S/c1-24-19(27)16-13(10-15(21-17(16)23-24)22-18(26)11-8-9-11)20-12-6-4-5-7-14(12)25(2)30(3,28)29/h4-7,10-11H,8-9H2,1-3H3,(H3,20,21,22,23,26)
InChIKeyXEVABYNENISZCB-UHFFFAOYSA-N
XLogP1.75
TPSA129.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (CID 134438490) is N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is CN(c1ccccc1Nc1cc(NC(=O)C2CC2)nc2[nH]n(C)c(=O)c12)S(C)(=O)=O.
What is the InChIKey of N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is XEVABYNENISZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4S/c1-24-19(27)16-13(10-15(21-17(16)23-24)22-18(26)11-8-9-11)20-12-6-4-5-7-14(12)25(2)30(3,28)29/h4-7,10-11H,8-9H2,1-3H3,(H3,20,21,22,23,26).
What are the key properties of N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 430.49 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134438490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).