tert-butyl 4-[[4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate

C32H44F2N6O3 — CID 166023862

About tert-butyl 4-[[4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 166023862) has the molecular formula C32H44F2N6O3 and a molecular weight of 598.74 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 166023862
• Molecular Formula: C32H44F2N6O3
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.34
• IUPAC Name: tert-butyl 4-[[4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate
• SMILES: C[C@@H](CC(F)F)Nc1ncc2c(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C32H44F2N6O3/c1-21(17-28(33)34)36-30-35-18-26-27(20-40(29(26)37-30)24-9-11-25(41)12-10-24)23-7-5-22(6-8-23)19-38-13-15-39(16-14-38)31(42)43-32(2,3)4/h5-8,18,20-21,24-25,28,41H,9-17,19H2,1-4H3,(H,35,36,37)/t21-,24?,25?/m0/s1
• InChIKey: JRKQJEFZWQLPGS-ANYOXOOPSA-N
• XLogP: 6.08
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate (CID 166023862) is tert-butyl 4-[[4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate is C[C@@H](CC(F)F)Nc1ncc2c(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)cn(C3CCC(O)CC3)c2n1.

What is the InChIKey of tert-butyl 4-[[4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate?

The InChIKey is JRKQJEFZWQLPGS-ANYOXOOPSA-N. The full InChI is InChI=1S/C32H44F2N6O3/c1-21(17-28(33)34)36-30-35-18-26-27(20-40(29(26)37-30)24-9-11-25(41)12-10-24)23-7-5-22(6-8-23)19-38-13-15-39(16-14-38)31(42)43-32(2,3)4/h5-8,18,20-21,24-25,28,41H,9-17,19H2,1-4H3,(H,35,36,37)/t21-,24?,25?/m0/s1.

What are the key properties of tert-butyl 4-[[4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 598.74 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[2-[[(2S)-4,4-difluorobutan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 166023862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).