5-chloro-3-iodophosphanyl-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-7-amine;ethane

C20H22ClIN5OPS — CID 142334534

IUPAC5-chloro-3-iodophosphanyl-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-7-amine;ethane
SMILESCC.COc1c(Nc2cc(Cl)nc3c2nc(C)n3PI)cccc1-c1nc(C)cs1
InChIInChI=1S/C18H16ClIN5OPS.C2H6/c1-9-8-28-18(21-9)11-5-4-6-12(16(11)26-3)23-13-7-14(19)24-17-15(13)22-10(2)25(17)27-20;1-2/h4-8,27H,1-3H3,(H,23,24);1-2H3
InChIKeyFUBADTSRXPKGQO-UHFFFAOYSA-N
MW573.83 g/mol
LogP7.40
Rot. Bonds5

About 5-chloro-3-iodophosphanyl-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-7-amine;ethane

5-chloro-3-iodophosphanyl-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-7-amine;ethane (PubChem CID 142334534) has the molecular formula C20H22ClIN5OPS and a molecular weight of 573.83 g/mol. Its IUPAC name is 5-chloro-3-iodophosphanyl-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-7-amine;ethane.

Molecular Properties

Compound Name5-chloro-3-iodophosphanyl-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-7-amine;ethane
PubChem CID142334534
Molecular FormulaC20H22ClIN5OPS
Molecular Weight573.83 g/mol
Exact Mass573.00
IUPAC Name5-chloro-3-iodophosphanyl-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-7-amine;ethane
SMILESCC.COc1c(Nc2cc(Cl)nc3c2nc(C)n3PI)cccc1-c1nc(C)cs1
InChIInChI=1S/C18H16ClIN5OPS.C2H6/c1-9-8-28-18(21-9)11-5-4-6-12(16(11)26-3)23-13-7-14(19)24-17-15(13)22-10(2)25(17)27-20;1-2/h4-8,27H,1-3H3,(H,23,24);1-2H3
InChIKeyFUBADTSRXPKGQO-UHFFFAOYSA-N
XLogP7.40
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.83
LogP ≤ 57.40
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-iodophosphanyl-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-7-amine;ethane?
The IUPAC name of 5-chloro-3-iodophosphanyl-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-7-amine;ethane (CID 142334534) is 5-chloro-3-iodophosphanyl-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-7-amine;ethane.
What is the SMILES notation for 5-chloro-3-iodophosphanyl-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-7-amine;ethane?
The canonical SMILES for 5-chloro-3-iodophosphanyl-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-7-amine;ethane is CC.COc1c(Nc2cc(Cl)nc3c2nc(C)n3PI)cccc1-c1nc(C)cs1.
What is the InChIKey of 5-chloro-3-iodophosphanyl-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-7-amine;ethane?
The InChIKey is FUBADTSRXPKGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClIN5OPS.C2H6/c1-9-8-28-18(21-9)11-5-4-6-12(16(11)26-3)23-13-7-14(19)24-17-15(13)22-10(2)25(17)27-20;1-2/h4-8,27H,1-3H3,(H,23,24);1-2H3.
What are the key properties of 5-chloro-3-iodophosphanyl-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-7-amine;ethane?
5-chloro-3-iodophosphanyl-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-7-amine;ethane has a molecular weight of 573.83 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-iodophosphanyl-N-[2-methoxy-3-(4-methyl-1,3-thiazol-2-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-7-amine;ethane is sourced from PubChem (CID 142334534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).