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

C13H24ClN5 — CID 52942929

IUPACN'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride
SMILESCc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCN)c1.Cl
InChIInChI=1S/C13H23N5.ClH/c1-9-4-11(18-13(15)5-9)6-10-7-16-8-12(10)17-3-2-14;/h4-5,10,12,16-17H,2-3,6-8,14H2,1H3,(H2,15,18);1H/t10-,12-;/m0./s1
InChIKeyTWSALPPQAVFZNS-JGAZGGJJSA-N
MW285.82 g/mol
LogP0.07
Rot. Bonds5

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

N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride (PubChem CID 52942929) has the molecular formula C13H24ClN5 and a molecular weight of 285.82 g/mol. Its IUPAC name is N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride
PubChem CID52942929
Molecular FormulaC13H24ClN5
Molecular Weight285.82 g/mol
Exact Mass285.17
IUPAC NameN'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride
SMILESCc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCN)c1.Cl
InChIInChI=1S/C13H23N5.ClH/c1-9-4-11(18-13(15)5-9)6-10-7-16-8-12(10)17-3-2-14;/h4-5,10,12,16-17H,2-3,6-8,14H2,1H3,(H2,15,18);1H/t10-,12-;/m0./s1
InChIKeyTWSALPPQAVFZNS-JGAZGGJJSA-N
XLogP0.07
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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]ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride (CID 52942929) is N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride is Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCN)c1.Cl.
What is the InChIKey of N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride?
The InChIKey is TWSALPPQAVFZNS-JGAZGGJJSA-N. The full InChI is InChI=1S/C13H23N5.ClH/c1-9-4-11(18-13(15)5-9)6-10-7-16-8-12(10)17-3-2-14;/h4-5,10,12,16-17H,2-3,6-8,14H2,1H3,(H2,15,18);1H/t10-,12-;/m0./s1.
What are the key properties of N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride?
N'-[(3R,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride has a molecular weight of 285.82 g/mol, XLogP of 0.07, 5 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]ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 52942929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).