(4R,5S)-4-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-2-one

C22H23Cl3N6O2 — CID 170405662

About (4R,5S)-4-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-2-one

(4R,5S)-4-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 170405662) has the molecular formula C22H23Cl3N6O2 and a molecular weight of 509.83 g/mol. Its IUPAC name is (4R,5S)-4-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

• Compound Name: (4R,5S)-4-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-2-one
• PubChem CID: 170405662
• Molecular Formula: C22H23Cl3N6O2
• Molecular Weight: 509.83 g/mol
• Exact Mass: 508.09
• IUPAC Name: (4R,5S)-4-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-2-one
• SMILES: C[C@@H](Nc1nc(N2CCN(C(=O)[C@@H]3NC(=O)C4C[C@@H]43)CC2)ncc1Cl)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H23Cl3N6O2/c1-11(13-3-2-12(23)8-16(13)24)27-19-17(25)10-26-22(29-19)31-6-4-30(5-7-31)21(33)18-14-9-15(14)20(32)28-18/h2-3,8,10-11,14-15,18H,4-7,9H2,1H3,(H,28,32)(H,26,27,29)/t11-,14+,15?,18-/m1/s1
• InChIKey: KFRHSUOJAJWOEP-NWYBNOCISA-N
• XLogP: 3.39
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.83
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-2-one?

The IUPAC name of (4R,5S)-4-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-2-one (CID 170405662) is (4R,5S)-4-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-2-one.

What is the SMILES notation for (4R,5S)-4-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-2-one?

The canonical SMILES for (4R,5S)-4-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-2-one is C[C@@H](Nc1nc(N2CCN(C(=O)[C@@H]3NC(=O)C4C[C@@H]43)CC2)ncc1Cl)c1ccc(Cl)cc1Cl.

What is the InChIKey of (4R,5S)-4-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-2-one?

The InChIKey is KFRHSUOJAJWOEP-NWYBNOCISA-N. The full InChI is InChI=1S/C22H23Cl3N6O2/c1-11(13-3-2-12(23)8-16(13)24)27-19-17(25)10-26-22(29-19)31-6-4-30(5-7-31)21(33)18-14-9-15(14)20(32)28-18/h2-3,8,10-11,14-15,18H,4-7,9H2,1H3,(H,28,32)(H,26,27,29)/t11-,14+,15?,18-/m1/s1.

What are the key properties of (4R,5S)-4-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-2-one?

(4R,5S)-4-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 509.83 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-4-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 170405662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).