N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride

C21H32ClN5 — CID 44570882

About N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride

N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride (PubChem CID 44570882) has the molecular formula C21H32ClN5 and a molecular weight of 389.98 g/mol. Its IUPAC name is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
• PubChem CID: 44570882
• Molecular Formula: C21H32ClN5
• Molecular Weight: 389.98 g/mol
• Exact Mass: 389.23
• IUPAC Name: N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
• SMILES: Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2ccccc2)c1.Cl
• InChI: InChI=1S/C21H31N5.ClH/c1-16-11-19(26-21(22)12-16)13-18-14-24-15-20(18)25-10-9-23-8-7-17-5-3-2-4-6-17;/h2-6,11-12,18,20,23-25H,7-10,13-15H2,1H3,(H2,22,26);1H/t18-,20+;/m0./s1
• InChIKey: ZUBWFXRIAMALNC-VKLKMBQZSA-N
• XLogP: 1.95
• TPSA: 75.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.98
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
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-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?

The IUPAC name of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride (CID 44570882) is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride.

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

The canonical SMILES for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride is Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2ccccc2)c1.Cl.

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

The InChIKey is ZUBWFXRIAMALNC-VKLKMBQZSA-N. The full InChI is InChI=1S/C21H31N5.ClH/c1-16-11-19(26-21(22)12-16)13-18-14-24-15-20(18)25-10-9-23-8-7-17-5-3-2-4-6-17;/h2-6,11-12,18,20,23-25H,7-10,13-15H2,1H3,(H2,22,26);1H/t18-,20+;/m0./s1.

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

N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 389.98 g/mol, XLogP of 1.95, 9 rotatable bonds, 4 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-(2-phenylethyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 44570882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).