N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-chlorophenyl)methyl]-N'-methylethane-1,2-diamine

C21H30ClN5 — CID 24990311

About N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-chlorophenyl)methyl]-N'-methylethane-1,2-diamine

N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-chlorophenyl)methyl]-N'-methylethane-1,2-diamine (PubChem CID 24990311) has the molecular formula C21H30ClN5 and a molecular weight of 387.96 g/mol. Its IUPAC name is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-chlorophenyl)methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-chlorophenyl)methyl]-N'-methylethane-1,2-diamine
• PubChem CID: 24990311
• Molecular Formula: C21H30ClN5
• Molecular Weight: 387.96 g/mol
• Exact Mass: 387.22
• IUPAC Name: N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-chlorophenyl)methyl]-N'-methylethane-1,2-diamine
• SMILES: Cc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCNCc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C21H30ClN5/c1-15-9-19(26-21(23)10-15)11-17-13-25-14-20(17)27(2)8-7-24-12-16-3-5-18(22)6-4-16/h3-6,9-10,17,20,24-25H,7-8,11-14H2,1-2H3,(H2,23,26)/t17-,20+/m0/s1
• InChIKey: PDIFIRUKOSADNL-FXAWDEMLSA-N
• XLogP: 2.48
• TPSA: 66.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.96
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-chlorophenyl)methyl]-N'-methylethane-1,2-diamine?

The IUPAC name of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-chlorophenyl)methyl]-N'-methylethane-1,2-diamine (CID 24990311) is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-chlorophenyl)methyl]-N'-methylethane-1,2-diamine.

What is the SMILES notation for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-chlorophenyl)methyl]-N'-methylethane-1,2-diamine?

The canonical SMILES for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-chlorophenyl)methyl]-N'-methylethane-1,2-diamine is Cc1cc(N)nc(C[C@H]2CNC[C@H]2N(C)CCNCc2ccc(Cl)cc2)c1.

What is the InChIKey of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-chlorophenyl)methyl]-N'-methylethane-1,2-diamine?

The InChIKey is PDIFIRUKOSADNL-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H30ClN5/c1-15-9-19(26-21(23)10-15)11-17-13-25-14-20(17)27(2)8-7-24-12-16-3-5-18(22)6-4-16/h3-6,9-10,17,20,24-25H,7-8,11-14H2,1-2H3,(H2,23,26)/t17-,20+/m0/s1.

What are the key properties of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-chlorophenyl)methyl]-N'-methylethane-1,2-diamine?

N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-chlorophenyl)methyl]-N'-methylethane-1,2-diamine has a molecular weight of 387.96 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-chlorophenyl)methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 24990311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).