N-cyclopropyl-4-methyl-3-[3-(propylsulfanylamino)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzamide

C20H23N5OS — CID 143084187

IUPACN-cyclopropyl-4-methyl-3-[3-(propylsulfanylamino)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzamide
SMILESCCCSNc1[nH]nc2nc(-c3cc(C(=O)NC4CC4)ccc3C)ccc12
InChIInChI=1S/C20H23N5OS/c1-3-10-27-25-19-15-8-9-17(22-18(15)23-24-19)16-11-13(5-4-12(16)2)20(26)21-14-6-7-14/h4-5,8-9,11,14H,3,6-7,10H2,1-2H3,(H,21,26)(H2,22,23,24,25)
InChIKeyJAKWYQCPBWGTFY-UHFFFAOYSA-N
MW381.51 g/mol
LogP4.30
Rot. Bonds7

About N-cyclopropyl-4-methyl-3-[3-(propylsulfanylamino)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzamide

N-cyclopropyl-4-methyl-3-[3-(propylsulfanylamino)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzamide (PubChem CID 143084187) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-[3-(propylsulfanylamino)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-3-[3-(propylsulfanylamino)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzamide
PubChem CID143084187
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC NameN-cyclopropyl-4-methyl-3-[3-(propylsulfanylamino)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzamide
SMILESCCCSNc1[nH]nc2nc(-c3cc(C(=O)NC4CC4)ccc3C)ccc12
InChIInChI=1S/C20H23N5OS/c1-3-10-27-25-19-15-8-9-17(22-18(15)23-24-19)16-11-13(5-4-12(16)2)20(26)21-14-6-7-14/h4-5,8-9,11,14H,3,6-7,10H2,1-2H3,(H,21,26)(H2,22,23,24,25)
InChIKeyJAKWYQCPBWGTFY-UHFFFAOYSA-N
XLogP4.30
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-3-[3-(4-fluorophenyl)-1H-indazol-6-yl]-4-methylbenzamide
CID 11660998
3-(5-amino-4-methyl-2-pyridinyl)-N-cyclopropyl-4-methylbenzamide
CID 58919712
4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylbenzoic acid
CID 91397175
3-[1-(4-chlorophenyl)phthalazin-6-yl]-N-cyclopropyl-4-methylbenzamide
CID 11848510
N-cyclopropyl-4-methyl-3-(3-morpholin-4-yl-1,2-benzoxazol-6-yl)benzamide
CID 10384952
N-cyclopropyl-3-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-4-methylbenzamide
CID 156904443
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(ethylcarbamoylamino)phenyl]-4-methylbenzamide
CID 11236294
3-hydroxy-4-methyl-N-[4-(propylamino)cyclohexyl]benzamide
CID 43653447
3-[4-(acetamidomethyl)phenyl]-N-cyclopropyl-4-methylbenzamide;azane
CID 142826121
N-cyclopropyl-4-methyl-3-[4-methyl-3-(methyliminomethyl)phenyl]benzamide
CID 142855177
N-cyclopropyl-3-[1-(2-methoxyprop-2-enyl)indazol-5-yl]-4-methylbenzamide
CID 142855166
N-cyclopropyl-4-methyl-3-(1-oxo-2-prop-2-enylisoquinolin-6-yl)benzamide
CID 25020456

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-3-[3-(propylsulfanylamino)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-methyl-3-[3-(propylsulfanylamino)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzamide (CID 143084187) is N-cyclopropyl-4-methyl-3-[3-(propylsulfanylamino)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-3-[3-(propylsulfanylamino)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-methyl-3-[3-(propylsulfanylamino)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzamide is CCCSNc1[nH]nc2nc(-c3cc(C(=O)NC4CC4)ccc3C)ccc12.
What is the InChIKey of N-cyclopropyl-4-methyl-3-[3-(propylsulfanylamino)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzamide?
The InChIKey is JAKWYQCPBWGTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-3-10-27-25-19-15-8-9-17(22-18(15)23-24-19)16-11-13(5-4-12(16)2)20(26)21-14-6-7-14/h4-5,8-9,11,14H,3,6-7,10H2,1-2H3,(H,21,26)(H2,22,23,24,25).
What are the key properties of N-cyclopropyl-4-methyl-3-[3-(propylsulfanylamino)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzamide?
N-cyclopropyl-4-methyl-3-[3-(propylsulfanylamino)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzamide has a molecular weight of 381.51 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-3-[3-(propylsulfanylamino)-2H-pyrazolo[3,4-b]pyridin-6-yl]benzamide is sourced from PubChem (CID 143084187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).