propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

C23H29FN4O5S — CID 24897245

IUPACpropan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ncnc3c2CC(C)N3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C23H29FN4O5S/c1-14(2)32-23(29)27-9-7-16(8-10-27)33-22-18-11-15(3)28(21(18)25-13-26-22)20-6-5-17(12-19(20)24)34(4,30)31/h5-6,12-16H,7-11H2,1-4H3
InChIKeyDDIVZSGFRUFEDT-UHFFFAOYSA-N
MW492.57 g/mol
LogP3.49
Rot. Bonds5

About propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate

propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (PubChem CID 24897245) has the molecular formula C23H29FN4O5S and a molecular weight of 492.57 g/mol. Its IUPAC name is propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
PubChem CID24897245
Molecular FormulaC23H29FN4O5S
Molecular Weight492.57 g/mol
Exact Mass492.18
IUPAC Namepropan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ncnc3c2CC(C)N3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C23H29FN4O5S/c1-14(2)32-23(29)27-9-7-16(8-10-27)33-22-18-11-15(3)28(21(18)25-13-26-22)20-6-5-17(12-19(20)24)34(4,30)31/h5-6,12-16H,7-11H2,1-4H3
InChIKeyDDIVZSGFRUFEDT-UHFFFAOYSA-N
XLogP3.49
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate (CID 24897245) is propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2ncnc3c2CC(C)N3c2ccc(S(C)(=O)=O)cc2F)CC1.
What is the InChIKey of propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
The InChIKey is DDIVZSGFRUFEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O5S/c1-14(2)32-23(29)27-9-7-16(8-10-27)33-22-18-11-15(3)28(21(18)25-13-26-22)20-6-5-17(12-19(20)24)34(4,30)31/h5-6,12-16H,7-11H2,1-4H3.
What are the key properties of propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate?
propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate has a molecular weight of 492.57 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-6-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 24897245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).