4-[(1S,5R)-6-[(4-tert-butylpiperazin-1-yl)sulfonylmethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine

C25H38F2N6O2S — CID 175905768

About 4-[(1S,5R)-6-[(4-tert-butylpiperazin-1-yl)sulfonylmethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine

4-[(1S,5R)-6-[(4-tert-butylpiperazin-1-yl)sulfonylmethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine (PubChem CID 175905768) has the molecular formula C25H38F2N6O2S and a molecular weight of 524.68 g/mol. Its IUPAC name is 4-[(1S,5R)-6-[(4-tert-butylpiperazin-1-yl)sulfonylmethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(1S,5R)-6-[(4-tert-butylpiperazin-1-yl)sulfonylmethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine
• PubChem CID: 175905768
• Molecular Formula: C25H38F2N6O2S
• Molecular Weight: 524.68 g/mol
• Exact Mass: 524.27
• IUPAC Name: 4-[(1S,5R)-6-[(4-tert-butylpiperazin-1-yl)sulfonylmethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine
• SMILES: C[C@H]1CCN1c1nc(N2C[C@@H]3C(CS(=O)(=O)N4CCN(C(C)(C)C)CC4)[C@@H]3C2)c2c(n1)C(F)(F)CC2
• InChI: InChI=1S/C25H38F2N6O2S/c1-16-6-8-33(16)23-28-21-17(5-7-25(21,26)27)22(29-23)30-13-18-19(14-30)20(18)15-36(34,35)32-11-9-31(10-12-32)24(2,3)4/h16,18-20H,5-15H2,1-4H3/t16-,18-,19+,20?/m0/s1
• InChIKey: BQLRJKUSXRVCIA-DAABDDCCSA-N
• XLogP: 2.54
• TPSA: 72.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.68
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-6-[(4-tert-butylpiperazin-1-yl)sulfonylmethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine?

The IUPAC name of 4-[(1S,5R)-6-[(4-tert-butylpiperazin-1-yl)sulfonylmethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine (CID 175905768) is 4-[(1S,5R)-6-[(4-tert-butylpiperazin-1-yl)sulfonylmethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine.

What is the SMILES notation for 4-[(1S,5R)-6-[(4-tert-butylpiperazin-1-yl)sulfonylmethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine?

The canonical SMILES for 4-[(1S,5R)-6-[(4-tert-butylpiperazin-1-yl)sulfonylmethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine is C[C@H]1CCN1c1nc(N2C[C@@H]3C(CS(=O)(=O)N4CCN(C(C)(C)C)CC4)[C@@H]3C2)c2c(n1)C(F)(F)CC2.

What is the InChIKey of 4-[(1S,5R)-6-[(4-tert-butylpiperazin-1-yl)sulfonylmethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine?

The InChIKey is BQLRJKUSXRVCIA-DAABDDCCSA-N. The full InChI is InChI=1S/C25H38F2N6O2S/c1-16-6-8-33(16)23-28-21-17(5-7-25(21,26)27)22(29-23)30-13-18-19(14-30)20(18)15-36(34,35)32-11-9-31(10-12-32)24(2,3)4/h16,18-20H,5-15H2,1-4H3/t16-,18-,19+,20?/m0/s1.

What are the key properties of 4-[(1S,5R)-6-[(4-tert-butylpiperazin-1-yl)sulfonylmethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine?

4-[(1S,5R)-6-[(4-tert-butylpiperazin-1-yl)sulfonylmethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine has a molecular weight of 524.68 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,5R)-6-[(4-tert-butylpiperazin-1-yl)sulfonylmethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine is sourced from PubChem (CID 175905768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).