methyl N-[2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate

C24H32Cl2N6O2 — CID 139356393

About methyl N-[2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate

methyl N-[2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate (PubChem CID 139356393) has the molecular formula C24H32Cl2N6O2 and a molecular weight of 507.47 g/mol. Its IUPAC name is methyl N-[2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
• PubChem CID: 139356393
• Molecular Formula: C24H32Cl2N6O2
• Molecular Weight: 507.47 g/mol
• Exact Mass: 506.20
• IUPAC Name: methyl N-[2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
• SMILES: COC(=O)NCCN1CCC[C@@H](C2CN(c3cncc(N[C@H](C)c4ccc(Cl)cc4Cl)n3)C2)C1
• InChI: InChI=1S/C24H32Cl2N6O2/c1-16(20-6-5-19(25)10-21(20)26)29-22-11-27-12-23(30-22)32-14-18(15-32)17-4-3-8-31(13-17)9-7-28-24(33)34-2/h5-6,10-12,16-18H,3-4,7-9,13-15H2,1-2H3,(H,28,33)(H,29,30)/t16-,17-/m1/s1
• InChIKey: HULYVVFUOVWYRG-IAGOWNOFSA-N
• XLogP: 4.46
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate (CID 139356393) is methyl N-[2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate is COC(=O)NCCN1CCC[C@@H](C2CN(c3cncc(N[C@H](C)c4ccc(Cl)cc4Cl)n3)C2)C1.

What is the InChIKey of methyl N-[2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate?

The InChIKey is HULYVVFUOVWYRG-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H32Cl2N6O2/c1-16(20-6-5-19(25)10-21(20)26)29-22-11-27-12-23(30-22)32-14-18(15-32)17-4-3-8-31(13-17)9-7-28-24(33)34-2/h5-6,10-12,16-18H,3-4,7-9,13-15H2,1-2H3,(H,28,33)(H,29,30)/t16-,17-/m1/s1.

What are the key properties of methyl N-[2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate?

methyl N-[2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate has a molecular weight of 507.47 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 139356393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).