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

C20H28ClN5 — CID 25021186

IUPACN'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3-chlorophenyl)methyl]ethane-1,2-diamine
SMILESCc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(Cl)c2)c1
InChIInChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1
InChIKeyVWCMAGONQJHIJZ-LPHOPBHVSA-N
MW373.93 g/mol
LogP2.14
Rot. Bonds8

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

N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3-chlorophenyl)methyl]ethane-1,2-diamine (PubChem CID 25021186) has the molecular formula C20H28ClN5 and a molecular weight of 373.93 g/mol. Its IUPAC name is N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3-chlorophenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3-chlorophenyl)methyl]ethane-1,2-diamine
PubChem CID25021186
Molecular FormulaC20H28ClN5
Molecular Weight373.93 g/mol
Exact Mass373.20
IUPAC NameN'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3-chlorophenyl)methyl]ethane-1,2-diamine
SMILESCc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(Cl)c2)c1
InChIInChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1
InChIKeyVWCMAGONQJHIJZ-LPHOPBHVSA-N
XLogP2.14
TPSA75.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3-chlorophenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3-chlorophenyl)methyl]ethane-1,2-diamine (CID 25021186) is N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3-chlorophenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3-chlorophenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3-chlorophenyl)methyl]ethane-1,2-diamine is Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(Cl)c2)c1.
What is the InChIKey of N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3-chlorophenyl)methyl]ethane-1,2-diamine?
The InChIKey is VWCMAGONQJHIJZ-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1.
What are the key properties of N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3-chlorophenyl)methyl]ethane-1,2-diamine?
N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3-chlorophenyl)methyl]ethane-1,2-diamine has a molecular weight of 373.93 g/mol, XLogP of 2.14, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3-chlorophenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 25021186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).