tert-butyl (3S)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-7H-cyclopenta[d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate

C30H31ClF2N4O2 — CID 58423690

About tert-butyl (3S)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-7H-cyclopenta[d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-7H-cyclopenta[d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 58423690) has the molecular formula C30H31ClF2N4O2 and a molecular weight of 553.05 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-7H-cyclopenta[d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-7H-cyclopenta[d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 58423690
• Molecular Formula: C30H31ClF2N4O2
• Molecular Weight: 553.05 g/mol
• Exact Mass: 552.21
• IUPAC Name: tert-butyl (3S)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-7H-cyclopenta[d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](CC2C(c3ccccc3Cl)=Cc3cnc(NCc4ccc(F)c(F)c4)nc32)C1
• InChI: InChI=1S/C30H31ClF2N4O2/c1-30(2,3)39-29(38)37-11-10-19(17-37)12-23-22(21-6-4-5-7-24(21)31)14-20-16-35-28(36-27(20)23)34-15-18-8-9-25(32)26(33)13-18/h4-9,13-14,16,19,23H,10-12,15,17H2,1-3H3,(H,34,35,36)/t19-,23?/m1/s1
• InChIKey: UFHDOLSXAYDNLM-HWYAHNCWSA-N
• XLogP: 7.31
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.05
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-7H-cyclopenta[d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate (CID 58423690) is tert-butyl (3S)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-7H-cyclopenta[d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-7H-cyclopenta[d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CC2C(c3ccccc3Cl)=Cc3cnc(NCc4ccc(F)c(F)c4)nc32)C1.

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

The InChIKey is UFHDOLSXAYDNLM-HWYAHNCWSA-N. The full InChI is InChI=1S/C30H31ClF2N4O2/c1-30(2,3)39-29(38)37-11-10-19(17-37)12-23-22(21-6-4-5-7-24(21)31)14-20-16-35-28(36-27(20)23)34-15-18-8-9-25(32)26(33)13-18/h4-9,13-14,16,19,23H,10-12,15,17H2,1-3H3,(H,34,35,36)/t19-,23?/m1/s1.

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

tert-butyl (3S)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-7H-cyclopenta[d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 553.05 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-7H-cyclopenta[d]pyrimidin-7-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58423690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).