3-[tert-butyl(dimethyl)silyl]oxy-3-[5-[3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]-1-methylcyclobutan-1-ol

C30H36F3N5O3Si — CID 140747083

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-3-[5-[3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]-1-methylcyclobutan-1-ol
SMILESCc1nc2ccc(-c3cnc(C4(O[Si](C)(C)C(C)(C)C)CC(C)(O)C4)nc3)nc2n1Cc1c(F)cccc1OC(F)F
InChIInChI=1S/C30H36F3N5O3Si/c1-18-36-23-12-11-22(37-25(23)38(18)15-20-21(31)9-8-10-24(20)40-27(32)33)19-13-34-26(35-14-19)30(16-29(5,39)17-30)41-42(6,7)28(2,3)4/h8-14,27,39H,15-17H2,1-7H3
InChIKeyPSRKFIXDMYQWIO-UHFFFAOYSA-N
MW599.73 g/mol
LogP6.75
Rot. Bonds8

About 3-[tert-butyl(dimethyl)silyl]oxy-3-[5-[3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]-1-methylcyclobutan-1-ol

3-[tert-butyl(dimethyl)silyl]oxy-3-[5-[3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]-1-methylcyclobutan-1-ol (PubChem CID 140747083) has the molecular formula C30H36F3N5O3Si and a molecular weight of 599.73 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-3-[5-[3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-3-[5-[3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]-1-methylcyclobutan-1-ol
PubChem CID140747083
Molecular FormulaC30H36F3N5O3Si
Molecular Weight599.73 g/mol
Exact Mass599.25
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-3-[5-[3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]-1-methylcyclobutan-1-ol
SMILESCc1nc2ccc(-c3cnc(C4(O[Si](C)(C)C(C)(C)C)CC(C)(O)C4)nc3)nc2n1Cc1c(F)cccc1OC(F)F
InChIInChI=1S/C30H36F3N5O3Si/c1-18-36-23-12-11-22(37-25(23)38(18)15-20-21(31)9-8-10-24(20)40-27(32)33)19-13-34-26(35-14-19)30(16-29(5,39)17-30)41-42(6,7)28(2,3)4/h8-14,27,39H,15-17H2,1-7H3
InChIKeyPSRKFIXDMYQWIO-UHFFFAOYSA-N
XLogP6.75
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-6-(2-propan-2-yloxypyrimidin-5-yl)benzimidazole
CID 163208711
1-cyclopropyl-2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methylguanidine
CID 110031035
(1R)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 175633624
4-[3-[(2R)-2-[(5-fluoro-2-pyridinyl)oxy]propyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135335924
sodium 4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-6-fluoro-2-methylbenzimidazol-5-yl]pyrimidin-2-yl]cyclohexane-1-carboxylate
CID 118108605
(1R,11R)-18-(difluoromethoxy)-5-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-(trideuteriomethyl)-2,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171839561
2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride
CID 118108581
5-[6-(1-amino-3-hydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711654
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111714401
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 111498110
(2R)-N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide
CID 97306061
N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111758049

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-3-[5-[3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-3-[5-[3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]-1-methylcyclobutan-1-ol (CID 140747083) is 3-[tert-butyl(dimethyl)silyl]oxy-3-[5-[3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-3-[5-[3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-3-[5-[3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]-1-methylcyclobutan-1-ol is Cc1nc2ccc(-c3cnc(C4(O[Si](C)(C)C(C)(C)C)CC(C)(O)C4)nc3)nc2n1Cc1c(F)cccc1OC(F)F.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-3-[5-[3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]-1-methylcyclobutan-1-ol?
The InChIKey is PSRKFIXDMYQWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O3Si/c1-18-36-23-12-11-22(37-25(23)38(18)15-20-21(31)9-8-10-24(20)40-27(32)33)19-13-34-26(35-14-19)30(16-29(5,39)17-30)41-42(6,7)28(2,3)4/h8-14,27,39H,15-17H2,1-7H3.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-3-[5-[3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]-1-methylcyclobutan-1-ol?
3-[tert-butyl(dimethyl)silyl]oxy-3-[5-[3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]-1-methylcyclobutan-1-ol has a molecular weight of 599.73 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-3-[5-[3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 140747083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).