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

C31H33F2N7O3S2 — CID 160676897

IUPAC2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCc1cc(Cc2cc(Nc3ccc(-c4nc(C)c(C)s4)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc(C)n1
InChIInChI=1S/C31H33F2N7O3S2/c1-16-12-21(36-19(4)34-16)14-22-15-24(27-29(37-22)40(30(39-27)28(32)33)26-8-6-7-11-43-26)38-23-10-9-20(13-25(23)45(5,41)42)31-35-17(2)18(3)44-31/h9-10,12-13,15,26,28H,6-8,11,14H2,1-5H3,(H,37,38)
InChIKeyPWMFBJUYWNZNGB-UHFFFAOYSA-N
MW653.78 g/mol
LogP6.95
Rot. Bonds8

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

2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 160676897) has the molecular formula C31H33F2N7O3S2 and a molecular weight of 653.78 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
PubChem CID160676897
Molecular FormulaC31H33F2N7O3S2
Molecular Weight653.78 g/mol
Exact Mass653.21
IUPAC Name2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCc1cc(Cc2cc(Nc3ccc(-c4nc(C)c(C)s4)cc3S(C)(=O)=O)c3nc(C(F)F)n(C4CCCCO4)c3n2)nc(C)n1
InChIInChI=1S/C31H33F2N7O3S2/c1-16-12-21(36-19(4)34-16)14-22-15-24(27-29(37-22)40(30(39-27)28(32)33)26-8-6-7-11-43-26)38-23-10-9-20(13-25(23)45(5,41)42)31-35-17(2)18(3)44-31/h9-10,12-13,15,26,28H,6-8,11,14H2,1-5H3,(H,37,38)
InChIKeyPWMFBJUYWNZNGB-UHFFFAOYSA-N
XLogP6.95
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.78
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 160676897) is 2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is Cc1cc(Cc2cc(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-[(2,6-dimethylpyrimidin-4-yl)methyl]-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is PWMFBJUYWNZNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N7O3S2/c1-16-12-21(36-19(4)34-16)14-22-15-24(27-29(37-22)40(30(39-27)28(32)33)26-8-6-7-11-43-26)38-23-10-9-20(13-25(23)45(5,41)42)31-35-17(2)18(3)44-31/h9-10,12-13,15,26,28H,6-8,11,14H2,1-5H3,(H,37,38).
What are the key properties of 2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 653.78 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[(2,6-dimethylpyrimidin-4-yl)methyl]-N-[4-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 160676897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).