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

C23H30FN5O4S — CID 24898534

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

tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 24898534) has the molecular formula C23H30FN5O4S and a molecular weight of 491.59 g/mol. Its IUPAC name is tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 24898534
• Molecular Formula: C23H30FN5O4S
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.20
• IUPAC Name: tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
• InChI: InChI=1S/C23H30FN5O4S/c1-23(2,3)33-22(30)28-10-7-15(8-11-28)27-20-17-9-12-29(21(17)26-14-25-20)19-6-5-16(13-18(19)24)34(4,31)32/h5-6,13-15H,7-12H2,1-4H3,(H,25,26,27)
• InChIKey: OOFSXJBVVWPYPK-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 24898534) is tert-butyl 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 tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1.

What is the InChIKey of tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is OOFSXJBVVWPYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O4S/c1-23(2,3)33-22(30)28-10-7-15(8-11-28)27-20-17-9-12-29(21(17)26-14-25-20)19-6-5-16(13-18(19)24)34(4,31)32/h5-6,13-15H,7-12H2,1-4H3,(H,25,26,27).

What are the key properties of tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 24898534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).