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

C20H27Cl2N5 — CID 24990653

IUPACN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C20H27Cl2N5/c1-13-6-16(27-20(23)7-13)9-15-11-25-12-19(15)26-5-4-24-10-14-2-3-17(21)18(22)8-14/h2-3,6-8,15,19,24-26H,4-5,9-12H2,1H3,(H2,23,27)/t15-,19+/m0/s1
InChIKeyMLWGVDUADIGWKH-HNAYVOBHSA-N
MW408.38 g/mol
LogP2.79
Rot. Bonds8

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

N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine (PubChem CID 24990653) has the molecular formula C20H27Cl2N5 and a molecular weight of 408.38 g/mol. Its IUPAC name is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine
PubChem CID24990653
Molecular FormulaC20H27Cl2N5
Molecular Weight408.38 g/mol
Exact Mass407.16
IUPAC NameN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C20H27Cl2N5/c1-13-6-16(27-20(23)7-13)9-15-11-25-12-19(15)26-5-4-24-10-14-2-3-17(21)18(22)8-14/h2-3,6-8,15,19,24-26H,4-5,9-12H2,1H3,(H2,23,27)/t15-,19+/m0/s1
InChIKeyMLWGVDUADIGWKH-HNAYVOBHSA-N
XLogP2.79
TPSA75.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.79
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'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine (CID 24990653) is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine is Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine?
The InChIKey is MLWGVDUADIGWKH-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H27Cl2N5/c1-13-6-16(27-20(23)7-13)9-15-11-25-12-19(15)26-5-4-24-10-14-2-3-17(21)18(22)8-14/h2-3,6-8,15,19,24-26H,4-5,9-12H2,1H3,(H2,23,27)/t15-,19+/m0/s1.
What are the key properties of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine?
N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine has a molecular weight of 408.38 g/mol, XLogP of 2.79, 8 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-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 24990653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).