tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate

C31H34ClF2N5O2 — CID 67417875

About tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate (PubChem CID 67417875) has the molecular formula C31H34ClF2N5O2 and a molecular weight of 582.10 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-5-methylpyrrolo[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]-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 67417875
• Molecular Formula: C31H34ClF2N5O2
• Molecular Weight: 582.10 g/mol
• Exact Mass: 581.24
• IUPAC Name: tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
• SMILES: Cc1c(-c2ccccc2Cl)n(C[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c2nc(NCc3ccc(F)c(F)c3)ncc12
• InChI: InChI=1S/C31H34ClF2N5O2/c1-19-23-16-36-29(35-15-20-11-12-25(33)26(34)14-20)37-28(23)39(27(19)22-9-5-6-10-24(22)32)18-21-8-7-13-38(17-21)30(40)41-31(2,3)4/h5-6,9-12,14,16,21H,7-8,13,15,17-18H2,1-4H3,(H,35,36,37)/t21-/m0/s1
• InChIKey: SIIPOOXSESTUCX-NRFANRHFSA-N
• XLogP: 7.60
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.10
LogP ≤ 5	7.60
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]-5-methylpyrrolo[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]-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate (CID 67417875) is tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-5-methylpyrrolo[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]-5-methylpyrrolo[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]-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate is Cc1c(-c2ccccc2Cl)n(C[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c2nc(NCc3ccc(F)c(F)c3)ncc12.

What is the InChIKey of tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?

The InChIKey is SIIPOOXSESTUCX-NRFANRHFSA-N. The full InChI is InChI=1S/C31H34ClF2N5O2/c1-19-23-16-36-29(35-15-20-11-12-25(33)26(34)14-20)37-28(23)39(27(19)22-9-5-6-10-24(22)32)18-21-8-7-13-38(17-21)30(40)41-31(2,3)4/h5-6,9-12,14,16,21H,7-8,13,15,17-18H2,1-4H3,(H,35,36,37)/t21-/m0/s1.

What are the key properties of tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate has a molecular weight of 582.10 g/mol, XLogP of 7.60, 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]-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67417875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).