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

C19H26ClIN5O2PS — CID 142334502

IUPACN-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(methoxymethyl)phenyl]-N-methylmethanesulfinamide;ethane
SMILESCC.COCc1ccc(Nc2cc(Cl)nc3c2nc(C)n3PI)c(N(C)S(C)=O)c1
InChIInChI=1S/C17H20ClIN5O2PS.C2H6/c1-10-20-16-13(8-15(18)22-17(16)24(10)27-19)21-12-6-5-11(9-26-3)7-14(12)23(2)28(4)25;1-2/h5-8,27H,9H2,1-4H3,(H,21,22);1-2H3
InChIKeyQDTUYBBDJIYCED-UHFFFAOYSA-N
MW581.85 g/mol
LogP5.83
Rot. Bonds7

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

N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(methoxymethyl)phenyl]-N-methylmethanesulfinamide;ethane (PubChem CID 142334502) has the molecular formula C19H26ClIN5O2PS and a molecular weight of 581.85 g/mol. Its IUPAC name is N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(methoxymethyl)phenyl]-N-methylmethanesulfinamide;ethane.

Molecular Properties

Compound NameN-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(methoxymethyl)phenyl]-N-methylmethanesulfinamide;ethane
PubChem CID142334502
Molecular FormulaC19H26ClIN5O2PS
Molecular Weight581.85 g/mol
Exact Mass581.03
IUPAC NameN-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(methoxymethyl)phenyl]-N-methylmethanesulfinamide;ethane
SMILESCC.COCc1ccc(Nc2cc(Cl)nc3c2nc(C)n3PI)c(N(C)S(C)=O)c1
InChIInChI=1S/C17H20ClIN5O2PS.C2H6/c1-10-20-16-13(8-15(18)22-17(16)24(10)27-19)21-12-6-5-11(9-26-3)7-14(12)23(2)28(4)25;1-2/h5-8,27H,9H2,1-4H3,(H,21,22);1-2H3
InChIKeyQDTUYBBDJIYCED-UHFFFAOYSA-N
XLogP5.83
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.85
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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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-(methoxymethyl)phenyl]-N-methylmethanesulfinamide;ethane?
The IUPAC name of N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(methoxymethyl)phenyl]-N-methylmethanesulfinamide;ethane (CID 142334502) is N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(methoxymethyl)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-(methoxymethyl)phenyl]-N-methylmethanesulfinamide;ethane?
The canonical SMILES for N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(methoxymethyl)phenyl]-N-methylmethanesulfinamide;ethane is CC.COCc1ccc(Nc2cc(Cl)nc3c2nc(C)n3PI)c(N(C)S(C)=O)c1.
What is the InChIKey of N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(methoxymethyl)phenyl]-N-methylmethanesulfinamide;ethane?
The InChIKey is QDTUYBBDJIYCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClIN5O2PS.C2H6/c1-10-20-16-13(8-15(18)22-17(16)24(10)27-19)21-12-6-5-11(9-26-3)7-14(12)23(2)28(4)25;1-2/h5-8,27H,9H2,1-4H3,(H,21,22);1-2H3.
What are the key properties of N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(methoxymethyl)phenyl]-N-methylmethanesulfinamide;ethane?
N-[2-[(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)amino]-5-(methoxymethyl)phenyl]-N-methylmethanesulfinamide;ethane has a molecular weight of 581.85 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(methoxymethyl)phenyl]-N-methylmethanesulfinamide;ethane is sourced from PubChem (CID 142334502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).