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

C23H29FN4O7S — CID 162046948

IUPACpropan-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
SMILESCOc1c(Nc2ccc(C)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OC(C)C.O=S=O
InChIInChI=1S/C23H29FN4O5.O2S/c1-13(2)32-23(29)28-15-8-17(9-16(28)11-31-10-15)33-22-20(30-4)21(25-12-26-22)27-19-6-5-14(3)7-18(19)24;1-3-2/h5-7,12-13,15-17H,8-11H2,1-4H3,(H,25,26,27);
InChIKeyYYABIJIXDOFCOU-UHFFFAOYSA-N
MW524.57 g/mol
LogP3.16
Rot. Bonds6

About 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

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 (PubChem CID 162046948) has the molecular formula C23H29FN4O7S and a molecular weight of 524.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID162046948
Molecular FormulaC23H29FN4O7S
Molecular Weight524.57 g/mol
Exact Mass524.17
IUPAC Namepropan-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
SMILESCOc1c(Nc2ccc(C)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OC(C)C.O=S=O
InChIInChI=1S/C23H29FN4O5.O2S/c1-13(2)32-23(29)28-15-8-17(9-16(28)11-31-10-15)33-22-20(30-4)21(25-12-26-22)27-19-6-5-14(3)7-18(19)24;1-3-2/h5-7,12-13,15-17H,8-11H2,1-4H3,(H,25,26,27);
InChIKeyYYABIJIXDOFCOU-UHFFFAOYSA-N
XLogP3.16
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
cyclobutyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414548
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
1,3-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
(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
propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58671606
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
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
(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
propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-propylsulfanyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11648576

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(Nc2ccc(C)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OC(C)C.O=S=O.
What is the InChIKey of 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?
The InChIKey is YYABIJIXDOFCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O5.O2S/c1-13(2)32-23(29)28-15-8-17(9-16(28)11-31-10-15)33-22-20(30-4)21(25-12-26-22)27-19-6-5-14(3)7-18(19)24;1-3-2/h5-7,12-13,15-17H,8-11H2,1-4H3,(H,25,26,27);.
What are the key properties of 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?
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 has a molecular weight of 524.57 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162046948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).