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

C23H30FN5O4S — CID 58016999

IUPACpropan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(N(C)c2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C23H30FN5O4S/c1-15(2)33-23(30)28-10-7-16(8-11-28)27(3)21-18-9-12-29(22(18)26-14-25-21)20-6-5-17(13-19(20)24)34(4,31)32/h5-6,13-16H,7-12H2,1-4H3
InChIKeySLSPNYOCUFUUHM-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.16
Rot. Bonds5

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

propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 58016999) has the molecular formula C23H30FN5O4S and a molecular weight of 491.59 g/mol. Its IUPAC name is propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
PubChem CID58016999
Molecular FormulaC23H30FN5O4S
Molecular Weight491.59 g/mol
Exact Mass491.20
IUPAC Namepropan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(N(C)c2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C23H30FN5O4S/c1-15(2)33-23(30)28-10-7-16(8-11-28)27(3)21-18-9-12-29(22(18)26-14-25-21)20-6-5-17(13-19(20)24)34(4,31)32/h5-6,13-16H,7-12H2,1-4H3
InChIKeySLSPNYOCUFUUHM-UHFFFAOYSA-N
XLogP3.16
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.16
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)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate (CID 58016999) is propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(N(C)c2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1.
What is the InChIKey of propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
The InChIKey is SLSPNYOCUFUUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O4S/c1-15(2)33-23(30)28-10-7-16(8-11-28)27(3)21-18-9-12-29(22(18)26-14-25-21)20-6-5-17(13-19(20)24)34(4,31)32/h5-6,13-16H,7-12H2,1-4H3.
What are the key properties of propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 3.16, 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)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 58016999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).