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

C22H28FN5O4S — CID 58017008

IUPACpropan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Nc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C22H28FN5O4S/c1-14(2)32-22(29)27-9-6-15(7-10-27)26-20-17-8-11-28(21(17)25-13-24-20)19-5-4-16(12-18(19)23)33(3,30)31/h4-5,12-15H,6-11H2,1-3H3,(H,24,25,26)
InChIKeyYFCPLEXUWLGAKY-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.13
Rot. Bonds5

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

propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 58017008) has the molecular formula C22H28FN5O4S and a molecular weight of 477.56 g/mol. Its IUPAC name is propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID58017008
Molecular FormulaC22H28FN5O4S
Molecular Weight477.56 g/mol
Exact Mass477.18
IUPAC Namepropan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Nc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C22H28FN5O4S/c1-14(2)32-22(29)27-9-6-15(7-10-27)26-20-17-8-11-28(21(17)25-13-24-20)19-5-4-16(12-18(19)23)33(3,30)31/h4-5,12-15H,6-11H2,1-3H3,(H,24,25,26)
InChIKeyYFCPLEXUWLGAKY-UHFFFAOYSA-N
XLogP3.13
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.13
H-Bond Donors ≤ 51
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]amino]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]amino]piperidine-1-carboxylate (CID 58017008) is propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]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]amino]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]amino]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Nc2ncnc3c2CCN3c2ccc(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]amino]piperidine-1-carboxylate?
The InChIKey is YFCPLEXUWLGAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O4S/c1-14(2)32-22(29)27-9-6-15(7-10-27)26-20-17-8-11-28(21(17)25-13-24-20)19-5-4-16(12-18(19)23)33(3,30)31/h4-5,12-15H,6-11H2,1-3H3,(H,24,25,26).
What are the key properties of propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 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]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58017008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).