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

C30H32F2N8O3S2 — CID 134455991

IUPAC2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCc1cc(Nc2cc(Nc3ccc(-c4nc(C)c(C)s4)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc(C)n1
InChIInChI=1S/C30H32F2N8O3S2/c1-15-12-23(35-18(4)33-15)37-24-14-21(26-28(38-24)40(29(39-26)27(31)32)25-8-6-7-11-43-25)36-20-10-9-19(13-22(20)45(5,41)42)30-34-16(2)17(3)44-30/h9-10,12-14,25,27H,6-8,11H2,1-5H3,(H2,33,35,36,37,38)
InChIKeyBIFULXVFMBSRLW-UHFFFAOYSA-N
MW654.77 g/mol
LogP7.11
Rot. Bonds8

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

2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134455991) has the molecular formula C30H32F2N8O3S2 and a molecular weight of 654.77 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134455991
Molecular FormulaC30H32F2N8O3S2
Molecular Weight654.77 g/mol
Exact Mass654.20
IUPAC Name2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCc1cc(Nc2cc(Nc3ccc(-c4nc(C)c(C)s4)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc(C)n1
InChIInChI=1S/C30H32F2N8O3S2/c1-15-12-23(35-18(4)33-15)37-24-14-21(26-28(38-24)40(29(39-26)27(31)32)25-8-6-7-11-43-25)36-20-10-9-19(13-22(20)45(5,41)42)30-34-16(2)17(3)44-30/h9-10,12-14,25,27H,6-8,11H2,1-5H3,(H2,33,35,36,37,38)
InChIKeyBIFULXVFMBSRLW-UHFFFAOYSA-N
XLogP7.11
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134455991) is 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is Cc1cc(Nc2cc(Nc3ccc(-c4nc(C)c(C)s4)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc(C)n1.
What is the InChIKey of 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is BIFULXVFMBSRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N8O3S2/c1-15-12-23(35-18(4)33-15)37-24-14-21(26-28(38-24)40(29(39-26)27(31)32)25-8-6-7-11-43-25)36-20-10-9-19(13-22(20)45(5,41)42)30-34-16(2)17(3)44-30/h9-10,12-14,25,27H,6-8,11H2,1-5H3,(H2,33,35,36,37,38).
What are the key properties of 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 654.77 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134455991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).