2-(difluoromethyl)-3-iodophosphanyl-7-N-[2-[methyl(methylsulfanyl)amino]-4-(1-methylpyrazol-4-yl)phenyl]imidazo[4,5-b]pyridine-5,7-diamine;1-ethenyl-2-methylcyclopropane

C25H30F2IN8PS — CID 142335136

IUPAC2-(difluoromethyl)-3-iodophosphanyl-7-N-[2-[methyl(methylsulfanyl)amino]-4-(1-methylpyrazol-4-yl)phenyl]imidazo[4,5-b]pyridine-5,7-diamine;1-ethenyl-2-methylcyclopropane
SMILESC=CC1CC1C.CSN(C)c1cc(-c2cnn(C)c2)ccc1Nc1cc(N)nc2c1nc(C(F)F)n2PI
InChIInChI=1S/C19H20F2IN8PS.C6H10/c1-28-9-11(8-24-28)10-4-5-12(14(6-10)29(2)32-3)25-13-7-15(23)26-18-16(13)27-19(17(20)21)30(18)31-22;1-3-6-4-5(6)2/h4-9,17,31H,1-3H3,(H3,23,25,26);3,5-6H,1,4H2,2H3
InChIKeyJVKZNZXVEILRQE-UHFFFAOYSA-N
MW670.51 g/mol
LogP7.43
Rot. Bonds8

About 2-(difluoromethyl)-3-iodophosphanyl-7-N-[2-[methyl(methylsulfanyl)amino]-4-(1-methylpyrazol-4-yl)phenyl]imidazo[4,5-b]pyridine-5,7-diamine;1-ethenyl-2-methylcyclopropane

2-(difluoromethyl)-3-iodophosphanyl-7-N-[2-[methyl(methylsulfanyl)amino]-4-(1-methylpyrazol-4-yl)phenyl]imidazo[4,5-b]pyridine-5,7-diamine;1-ethenyl-2-methylcyclopropane (PubChem CID 142335136) has the molecular formula C25H30F2IN8PS and a molecular weight of 670.51 g/mol. Its IUPAC name is 2-(difluoromethyl)-3-iodophosphanyl-7-N-[2-[methyl(methylsulfanyl)amino]-4-(1-methylpyrazol-4-yl)phenyl]imidazo[4,5-b]pyridine-5,7-diamine;1-ethenyl-2-methylcyclopropane.

Molecular Properties

Compound Name2-(difluoromethyl)-3-iodophosphanyl-7-N-[2-[methyl(methylsulfanyl)amino]-4-(1-methylpyrazol-4-yl)phenyl]imidazo[4,5-b]pyridine-5,7-diamine;1-ethenyl-2-methylcyclopropane
PubChem CID142335136
Molecular FormulaC25H30F2IN8PS
Molecular Weight670.51 g/mol
Exact Mass670.11
IUPAC Name2-(difluoromethyl)-3-iodophosphanyl-7-N-[2-[methyl(methylsulfanyl)amino]-4-(1-methylpyrazol-4-yl)phenyl]imidazo[4,5-b]pyridine-5,7-diamine;1-ethenyl-2-methylcyclopropane
SMILESC=CC1CC1C.CSN(C)c1cc(-c2cnn(C)c2)ccc1Nc1cc(N)nc2c1nc(C(F)F)n2PI
InChIInChI=1S/C19H20F2IN8PS.C6H10/c1-28-9-11(8-24-28)10-4-5-12(14(6-10)29(2)32-3)25-13-7-15(23)26-18-16(13)27-19(17(20)21)30(18)31-22;1-3-6-4-5(6)2/h4-9,17,31H,1-3H3,(H3,23,25,26);3,5-6H,1,4H2,2H3
InChIKeyJVKZNZXVEILRQE-UHFFFAOYSA-N
XLogP7.43
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.51
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-3-iodophosphanyl-7-N-[2-[methyl(methylsulfanyl)amino]-4-(1-methylpyrazol-4-yl)phenyl]imidazo[4,5-b]pyridine-5,7-diamine;1-ethenyl-2-methylcyclopropane?
The IUPAC name of 2-(difluoromethyl)-3-iodophosphanyl-7-N-[2-[methyl(methylsulfanyl)amino]-4-(1-methylpyrazol-4-yl)phenyl]imidazo[4,5-b]pyridine-5,7-diamine;1-ethenyl-2-methylcyclopropane (CID 142335136) is 2-(difluoromethyl)-3-iodophosphanyl-7-N-[2-[methyl(methylsulfanyl)amino]-4-(1-methylpyrazol-4-yl)phenyl]imidazo[4,5-b]pyridine-5,7-diamine;1-ethenyl-2-methylcyclopropane.
What is the SMILES notation for 2-(difluoromethyl)-3-iodophosphanyl-7-N-[2-[methyl(methylsulfanyl)amino]-4-(1-methylpyrazol-4-yl)phenyl]imidazo[4,5-b]pyridine-5,7-diamine;1-ethenyl-2-methylcyclopropane?
The canonical SMILES for 2-(difluoromethyl)-3-iodophosphanyl-7-N-[2-[methyl(methylsulfanyl)amino]-4-(1-methylpyrazol-4-yl)phenyl]imidazo[4,5-b]pyridine-5,7-diamine;1-ethenyl-2-methylcyclopropane is C=CC1CC1C.CSN(C)c1cc(-c2cnn(C)c2)ccc1Nc1cc(N)nc2c1nc(C(F)F)n2PI.
What is the InChIKey of 2-(difluoromethyl)-3-iodophosphanyl-7-N-[2-[methyl(methylsulfanyl)amino]-4-(1-methylpyrazol-4-yl)phenyl]imidazo[4,5-b]pyridine-5,7-diamine;1-ethenyl-2-methylcyclopropane?
The InChIKey is JVKZNZXVEILRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2IN8PS.C6H10/c1-28-9-11(8-24-28)10-4-5-12(14(6-10)29(2)32-3)25-13-7-15(23)26-18-16(13)27-19(17(20)21)30(18)31-22;1-3-6-4-5(6)2/h4-9,17,31H,1-3H3,(H3,23,25,26);3,5-6H,1,4H2,2H3.
What are the key properties of 2-(difluoromethyl)-3-iodophosphanyl-7-N-[2-[methyl(methylsulfanyl)amino]-4-(1-methylpyrazol-4-yl)phenyl]imidazo[4,5-b]pyridine-5,7-diamine;1-ethenyl-2-methylcyclopropane?
2-(difluoromethyl)-3-iodophosphanyl-7-N-[2-[methyl(methylsulfanyl)amino]-4-(1-methylpyrazol-4-yl)phenyl]imidazo[4,5-b]pyridine-5,7-diamine;1-ethenyl-2-methylcyclopropane has a molecular weight of 670.51 g/mol, XLogP of 7.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3-iodophosphanyl-7-N-[2-[methyl(methylsulfanyl)amino]-4-(1-methylpyrazol-4-yl)phenyl]imidazo[4,5-b]pyridine-5,7-diamine;1-ethenyl-2-methylcyclopropane is sourced from PubChem (CID 142335136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).