N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-N-methylmethanesulfinamide;ethane

C21H26ClIN7OPS — CID 142334862

IUPACN-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-N-methylmethanesulfinamide;ethane
SMILESCC.Cc1nc2c(Nc3ccc(-c4cnn(C)c4)cc3N(C)S(C)=O)cc(Cl)nc2n1PI
InChIInChI=1S/C19H20ClIN7OPS.C2H6/c1-11-23-18-15(8-17(20)25-19(18)28(11)30-21)24-14-6-5-12(13-9-22-26(2)10-13)7-16(14)27(3)31(4)29;1-2/h5-10,30H,1-4H3,(H,24,25);1-2H3
InChIKeyGMQYNCSBVIFIOP-UHFFFAOYSA-N
MW617.88 g/mol
LogP6.08
Rot. Bonds6

About N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-N-methylmethanesulfinamide;ethane

N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-N-methylmethanesulfinamide;ethane (PubChem CID 142334862) has the molecular formula C21H26ClIN7OPS and a molecular weight of 617.88 g/mol. Its IUPAC name is N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-N-methylmethanesulfinamide;ethane.

Molecular Properties

Compound NameN-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-N-methylmethanesulfinamide;ethane
PubChem CID142334862
Molecular FormulaC21H26ClIN7OPS
Molecular Weight617.88 g/mol
Exact Mass617.04
IUPAC NameN-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-N-methylmethanesulfinamide;ethane
SMILESCC.Cc1nc2c(Nc3ccc(-c4cnn(C)c4)cc3N(C)S(C)=O)cc(Cl)nc2n1PI
InChIInChI=1S/C19H20ClIN7OPS.C2H6/c1-11-23-18-15(8-17(20)25-19(18)28(11)30-21)24-14-6-5-12(13-9-22-26(2)10-13)7-16(14)27(3)31(4)29;1-2/h5-10,30H,1-4H3,(H,24,25);1-2H3
InChIKeyGMQYNCSBVIFIOP-UHFFFAOYSA-N
XLogP6.08
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.88
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3804160
3-(4-chlorophenyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4886402
6-chloro-2-methyl-N-[5-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]pyrimidin-4-amine
CID 136126928
6-chloro-N-[5-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-methylsulfanylpyrimidin-4-amine
CID 136126929
6-chloro-N-[5-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-methylsulfonylpyrimidin-4-amine
CID 136126939
N,N-diethyl-5-[1-[(1-ethylpyrazol-3-yl)methyl]-5-methylbenzimidazol-2-yl]pyridin-2-amine
CID 137550175
IRE1alpha kinase-IN-1
CID 139593294
N-[5-(difluoromethyl)-2-[[2-(difluoromethyl)-5-[(1-methylpyrazol-3-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 134455416
2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3229905
5-tert-butyl-3-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 4893393
1-(3-chloro-4-methylphenyl)-N-[3-(1H-imidazol-1-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16033976
N-(4-chlorophenyl)-3-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-1-carbothioamide
CID 56668781

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-N-methylmethanesulfinamide;ethane?
The IUPAC name of N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-N-methylmethanesulfinamide;ethane (CID 142334862) is N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-N-methylmethanesulfinamide;ethane.
What is the SMILES notation for N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-N-methylmethanesulfinamide;ethane?
The canonical SMILES for N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-N-methylmethanesulfinamide;ethane is CC.Cc1nc2c(Nc3ccc(-c4cnn(C)c4)cc3N(C)S(C)=O)cc(Cl)nc2n1PI.
What is the InChIKey of N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-N-methylmethanesulfinamide;ethane?
The InChIKey is GMQYNCSBVIFIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClIN7OPS.C2H6/c1-11-23-18-15(8-17(20)25-19(18)28(11)30-21)24-14-6-5-12(13-9-22-26(2)10-13)7-16(14)27(3)31(4)29;1-2/h5-10,30H,1-4H3,(H,24,25);1-2H3.
What are the key properties of N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-N-methylmethanesulfinamide;ethane?
N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-N-methylmethanesulfinamide;ethane has a molecular weight of 617.88 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(1-methylpyrazol-4-yl)phenyl]-N-methylmethanesulfinamide;ethane is sourced from PubChem (CID 142334862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).