N-[7-(4-cyclopropyl-2-methylsulfanylanilino)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

C21H23IN5OPS — CID 142334747

IUPACN-[7-(4-cyclopropyl-2-methylsulfanylanilino)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCSc1cc(C2CC2)ccc1Nc1cc(NC(=O)C2CC2)nc2c1nc(C)n2PI
InChIInChI=1S/C21H23IN5OPS/c1-11-23-19-16(24-15-8-7-14(12-3-4-12)9-17(15)30-2)10-18(25-20(19)27(11)29-22)26-21(28)13-5-6-13/h7-10,12-13,29H,3-6H2,1-2H3,(H2,24,25,26,28)
InChIKeyLBRYOSUSWIWTKM-UHFFFAOYSA-N
MW551.39 g/mol
LogP6.22
Rot. Bonds7

About N-[7-(4-cyclopropyl-2-methylsulfanylanilino)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide

N-[7-(4-cyclopropyl-2-methylsulfanylanilino)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (PubChem CID 142334747) has the molecular formula C21H23IN5OPS and a molecular weight of 551.39 g/mol. Its IUPAC name is N-[7-(4-cyclopropyl-2-methylsulfanylanilino)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-(4-cyclopropyl-2-methylsulfanylanilino)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
PubChem CID142334747
Molecular FormulaC21H23IN5OPS
Molecular Weight551.39 g/mol
Exact Mass551.04
IUPAC NameN-[7-(4-cyclopropyl-2-methylsulfanylanilino)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
SMILESCSc1cc(C2CC2)ccc1Nc1cc(NC(=O)C2CC2)nc2c1nc(C)n2PI
InChIInChI=1S/C21H23IN5OPS/c1-11-23-19-16(24-15-8-7-14(12-3-4-12)9-17(15)30-2)10-18(25-20(19)27(11)29-22)26-21(28)13-5-6-13/h7-10,12-13,29H,3-6H2,1-2H3,(H2,24,25,26,28)
InChIKeyLBRYOSUSWIWTKM-UHFFFAOYSA-N
XLogP6.22
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.39
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-iodophosphanyl-2-methyl-N-[2-methylsulfanyl-4-(oxan-4-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane
CID 142334883
ethane;N-[3-iodophosphanyl-2-methyl-7-[2-methylsulfanyl-4-(oxolan-2-yl)anilino]imidazo[4,5-b]pyridin-5-yl]formamide;methylcyclopropane
CID 142334468
N-[2-(difluoromethyl)-3-iodophosphanyl-7-[4-(1-methoxyethyl)-2-methylsulfanylanilino]imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide;ethane
CID 142334860
N-[2-(difluoromethyl)-3-iodophosphanyl-7-[2-methylsulfanyl-4-(oxan-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide;ethane
CID 142334958
N-[7-[4-(1,5-dimethylpyrazol-3-yl)-2-methoxyanilino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134456255
N-[2-cyclopropyl-3-iodophosphanyl-7-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 142335046
6-[[3-iodophosphanyl-2-methyl-7-(2-methylsulfanylanilino)imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
CID 142334196
N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfanylanilino]-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 142334964
cis-(1S,2S)-2-fluoro-N-[3-iodophosphanyl-2-methyl-7-[2-[methyl(methylsulfinyl)amino]-4-(1-methylpyrazol-4-yl)anilino]imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide;ethane
CID 142334593
N-[2-methyl-7-[2-[methyl(methylsulfonyl)amino]-4-(oxan-4-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134456685
ethane;methyl 3-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzoate
CID 142334434
N-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3-iodophosphanylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134512892

Frequently Asked Questions

What is the IUPAC name of N-[7-(4-cyclopropyl-2-methylsulfanylanilino)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-(4-cyclopropyl-2-methylsulfanylanilino)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide (CID 142334747) is N-[7-(4-cyclopropyl-2-methylsulfanylanilino)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-(4-cyclopropyl-2-methylsulfanylanilino)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-(4-cyclopropyl-2-methylsulfanylanilino)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is CSc1cc(C2CC2)ccc1Nc1cc(NC(=O)C2CC2)nc2c1nc(C)n2PI.
What is the InChIKey of N-[7-(4-cyclopropyl-2-methylsulfanylanilino)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
The InChIKey is LBRYOSUSWIWTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IN5OPS/c1-11-23-19-16(24-15-8-7-14(12-3-4-12)9-17(15)30-2)10-18(25-20(19)27(11)29-22)26-21(28)13-5-6-13/h7-10,12-13,29H,3-6H2,1-2H3,(H2,24,25,26,28).
What are the key properties of N-[7-(4-cyclopropyl-2-methylsulfanylanilino)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide?
N-[7-(4-cyclopropyl-2-methylsulfanylanilino)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide has a molecular weight of 551.39 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-cyclopropyl-2-methylsulfanylanilino)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide is sourced from PubChem (CID 142334747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).