tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate

C30H32ClF2N5O2 — CID 58423698

About tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate (PubChem CID 58423698) has the molecular formula C30H32ClF2N5O2 and a molecular weight of 568.07 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 58423698
• Molecular Formula: C30H32ClF2N5O2
• Molecular Weight: 568.07 g/mol
• Exact Mass: 567.22
• IUPAC Name: tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](Cn2c(-c3ccccc3Cl)cc3cnc(NCc4ccc(F)c(F)c4)nc32)C1
• InChI: InChI=1S/C30H32ClF2N5O2/c1-30(2,3)40-29(39)37-12-6-7-20(17-37)18-38-26(22-8-4-5-9-23(22)31)14-21-16-35-28(36-27(21)38)34-15-19-10-11-24(32)25(33)13-19/h4-5,8-11,13-14,16,20H,6-7,12,15,17-18H2,1-3H3,(H,34,35,36)/t20-/m0/s1
• InChIKey: HICIWTDVJXPRJS-FQEVSTJZSA-N
• XLogP: 7.29
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.07
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate (CID 58423698) is tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Cn2c(-c3ccccc3Cl)cc3cnc(NCc4ccc(F)c(F)c4)nc32)C1.

What is the InChIKey of tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?

The InChIKey is HICIWTDVJXPRJS-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H32ClF2N5O2/c1-30(2,3)40-29(39)37-12-6-7-20(17-37)18-38-26(22-8-4-5-9-23(22)31)14-21-16-35-28(36-27(21)38)34-15-19-10-11-24(32)25(33)13-19/h4-5,8-11,13-14,16,20H,6-7,12,15,17-18H2,1-3H3,(H,34,35,36)/t20-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate has a molecular weight of 568.07 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58423698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).