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

C23H27F3N4O5 — CID 58414705

IUPAC1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1c(Nc2ccc(C)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OC(CF)CF
InChIInChI=1S/C23H27F3N4O5/c1-13-3-4-19(18(26)5-13)29-21-20(32-2)22(28-12-27-21)34-16-6-14-10-33-11-15(7-16)30(14)23(31)35-17(8-24)9-25/h3-5,12,14-17H,6-11H2,1-2H3,(H,27,28,29)
InChIKeyIOEUYSJNENGMMA-UHFFFAOYSA-N
MW496.49 g/mol
LogP3.73
Rot. Bonds8

About 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

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 (PubChem CID 58414705) has the molecular formula C23H27F3N4O5 and a molecular weight of 496.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID58414705
Molecular FormulaC23H27F3N4O5
Molecular Weight496.49 g/mol
Exact Mass496.19
IUPAC Name1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1c(Nc2ccc(C)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OC(CF)CF
InChIInChI=1S/C23H27F3N4O5/c1-13-3-4-19(18(26)5-13)29-21-20(32-2)22(28-12-27-21)34-16-6-14-10-33-11-15(7-16)30(14)23(31)35-17(8-24)9-25/h3-5,12,14-17H,6-11H2,1-2H3,(H,27,28,29)
InChIKeyIOEUYSJNENGMMA-UHFFFAOYSA-N
XLogP3.73
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;sulfur dioxide
CID 162046948
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-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
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
(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
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
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
(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-methanimidoyl-6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yloxy)pyrimidin-4-amine
CID 58338105
propan-2-yl 4-[6-(2-fluoro-4-isocyanoanilino)-5-methoxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58671606

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(Nc2ccc(C)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OC(CF)CF.
What is the InChIKey of 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?
The InChIKey is IOEUYSJNENGMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O5/c1-13-3-4-19(18(26)5-13)29-21-20(32-2)22(28-12-27-21)34-16-6-14-10-33-11-15(7-16)30(14)23(31)35-17(8-24)9-25/h3-5,12,14-17H,6-11H2,1-2H3,(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 496.49 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58414705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).