2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide

C25H33FN4O7S — CID 157308426

IUPAC2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide
SMILESCOc1c(Nc2ccc(C)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OCC(C)(C)C.O=S=O
InChIInChI=1S/C25H33FN4O5.O2S/c1-15-6-7-20(19(26)8-15)29-22-21(32-5)23(28-14-27-22)35-18-9-16-11-33-12-17(10-18)30(16)24(31)34-13-25(2,3)4;1-3-2/h6-8,14,16-18H,9-13H2,1-5H3,(H,27,28,29);
InChIKeyBCTJUFQYKJHGJY-UHFFFAOYSA-N
MW552.63 g/mol
LogP3.80
Rot. Bonds6

About 2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide

2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide (PubChem CID 157308426) has the molecular formula C25H33FN4O7S and a molecular weight of 552.63 g/mol. Its IUPAC name is 2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide.

Molecular Properties

Compound Name2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide
PubChem CID157308426
Molecular FormulaC25H33FN4O7S
Molecular Weight552.63 g/mol
Exact Mass552.21
IUPAC Name2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide
SMILESCOc1c(Nc2ccc(C)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OCC(C)(C)C.O=S=O
InChIInChI=1S/C25H33FN4O5.O2S/c1-15-6-7-20(19(26)8-15)29-22-21(32-5)23(28-14-27-22)35-18-9-16-11-33-12-17(10-18)30(16)24(31)34-13-25(2,3)4;1-3-2/h6-8,14,16-18H,9-13H2,1-5H3,(H,27,28,29);
InChIKeyBCTJUFQYKJHGJY-UHFFFAOYSA-N
XLogP3.80
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide
CID 162046948
1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414705
cyclobutyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414548
(2,2-difluorocyclopropyl)methyl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414612
1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414867
propan-2-yl 7-[6-[(2,6-dimethyl-3-pyridinyl)amino]-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58415045
(1-methylcyclopropyl) 7-[6-[4-[(aminomethylideneamino)methylideneamino]-2-fluoroanilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58415033
tert-butyl 3-[6-(4-ethyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58414602
3-fluoro-4-[[5-methyl-6-[[9-(2,2,2-trifluoroethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-yl]amino]benzenesulfinate;methane
CID 159658434
6-[[(5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-N-(4-cyclopropylsulfonyl-2-fluorophenyl)-5-methoxypyrimidin-4-amine
CID 58414724
(1-methylcyclobutyl) 7-[6-[2-fluoro-4-(1,2,4-triazol-1-yl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414598
N-(2-fluoro-4-methylphenyl)-5-methyl-6-[[9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-amine
CID 58415007

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide?
The IUPAC name of 2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide (CID 157308426) is 2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide.
What is the SMILES notation for 2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide?
The canonical SMILES for 2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide is COc1c(Nc2ccc(C)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OCC(C)(C)C.O=S=O.
What is the InChIKey of 2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide?
The InChIKey is BCTJUFQYKJHGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O5.O2S/c1-15-6-7-20(19(26)8-15)29-22-21(32-5)23(28-14-27-22)35-18-9-16-11-33-12-17(10-18)30(16)24(31)34-13-25(2,3)4;1-3-2/h6-8,14,16-18H,9-13H2,1-5H3,(H,27,28,29);.
What are the key properties of 2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide?
2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide has a molecular weight of 552.63 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide is sourced from PubChem (CID 157308426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).