[6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol

C21H25F2N7O3S — CID 159540142

IUPAC[6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol
SMILESCc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1cn(-c2ccc(CO)nc2C(F)F)cn1
InChIInChI=1S/C21H25F2N7O3S/c1-13-9-24-21(27-14-5-7-30(8-6-14)34(2,32)33)28-18(13)16-10-29(12-25-16)17-4-3-15(11-31)26-19(17)20(22)23/h3-4,9-10,12,14,20,31H,5-8,11H2,1-2H3,(H,24,27,28)
InChIKeyMECCBRDCGVQEQL-UHFFFAOYSA-N
MW493.54 g/mol
LogP2.30
Rot. Bonds7

About [6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol

[6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol (PubChem CID 159540142) has the molecular formula C21H25F2N7O3S and a molecular weight of 493.54 g/mol. Its IUPAC name is [6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol
PubChem CID159540142
Molecular FormulaC21H25F2N7O3S
Molecular Weight493.54 g/mol
Exact Mass493.17
IUPAC Name[6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol
SMILESCc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1cn(-c2ccc(CO)nc2C(F)F)cn1
InChIInChI=1S/C21H25F2N7O3S/c1-13-9-24-21(27-14-5-7-30(8-6-14)34(2,32)33)28-18(13)16-10-29(12-25-16)17-4-3-15(11-31)26-19(17)20(22)23/h3-4,9-10,12,14,20,31H,5-8,11H2,1-2H3,(H,24,27,28)
InChIKeyMECCBRDCGVQEQL-UHFFFAOYSA-N
XLogP2.30
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol
CID 167193072
[5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol
CID 167193691
4-[1-(3-bromo-2-fluorophenyl)-2-methylimidazol-4-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 158352710
3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile
CID 158896200
2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 145195064
tert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate
CID 158538750
5-methyl-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 160795123
4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 172787334
1-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-methylpropan-2-ol
CID 156623775
6-(difluoromethyl)-8-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 167189811
5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-4-(2-propan-2-yl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 164588471
4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193068

Frequently Asked Questions

What is the IUPAC name of [6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol?
The IUPAC name of [6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol (CID 159540142) is [6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol.
What is the SMILES notation for [6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol?
The canonical SMILES for [6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol is Cc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1cn(-c2ccc(CO)nc2C(F)F)cn1.
What is the InChIKey of [6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol?
The InChIKey is MECCBRDCGVQEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7O3S/c1-13-9-24-21(27-14-5-7-30(8-6-14)34(2,32)33)28-18(13)16-10-29(12-25-16)17-4-3-15(11-31)26-19(17)20(22)23/h3-4,9-10,12,14,20,31H,5-8,11H2,1-2H3,(H,24,27,28).
What are the key properties of [6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol?
[6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol has a molecular weight of 493.54 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 159540142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).