5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

C30H36N8O3S2 — CID 134456721

IUPAC5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCc1cc(Nc2cc(Nc3ccc(C4=NC(C)(C)CS4)cc3S(C)(=O)=O)c3nc(C)n(C4CCCCO4)c3n2)nc(C)n1
InChIInChI=1S/C30H36N8O3S2/c1-17-13-24(32-18(2)31-17)35-25-15-22(27-28(36-25)38(19(3)33-27)26-9-7-8-12-41-26)34-21-11-10-20(14-23(21)43(6,39)40)29-37-30(4,5)16-42-29/h10-11,13-15,26H,7-9,12,16H2,1-6H3,(H2,31,32,34,35,36)
InChIKeyLSVXSKADTCFLJY-UHFFFAOYSA-N
MW620.81 g/mol
LogP6.01
Rot. Bonds7

About 5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134456721) has the molecular formula C30H36N8O3S2 and a molecular weight of 620.81 g/mol. Its IUPAC name is 5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134456721
Molecular FormulaC30H36N8O3S2
Molecular Weight620.81 g/mol
Exact Mass620.24
IUPAC Name5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCc1cc(Nc2cc(Nc3ccc(C4=NC(C)(C)CS4)cc3S(C)(=O)=O)c3nc(C)n(C4CCCCO4)c3n2)nc(C)n1
InChIInChI=1S/C30H36N8O3S2/c1-17-13-24(32-18(2)31-17)35-25-15-22(27-28(36-25)38(19(3)33-27)26-9-7-8-12-41-26)34-21-11-10-20(14-23(21)43(6,39)40)29-37-30(4,5)16-42-29/h10-11,13-15,26H,7-9,12,16H2,1-6H3,(H2,31,32,34,35,36)
InChIKeyLSVXSKADTCFLJY-UHFFFAOYSA-N
XLogP6.01
TPSA136.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.81
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134456721) is 5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is Cc1cc(Nc2cc(Nc3ccc(C4=NC(C)(C)CS4)cc3S(C)(=O)=O)c3nc(C)n(C4CCCCO4)c3n2)nc(C)n1.
What is the InChIKey of 5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is LSVXSKADTCFLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3S2/c1-17-13-24(32-18(2)31-17)35-25-15-22(27-28(36-25)38(19(3)33-27)26-9-7-8-12-41-26)34-21-11-10-20(14-23(21)43(6,39)40)29-37-30(4,5)16-42-29/h10-11,13-15,26H,7-9,12,16H2,1-6H3,(H2,31,32,34,35,36).
What are the key properties of 5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 620.81 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134456721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).