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

C13H23N5 — CID 11188611

IUPACN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2NCCN)c1
InChIInChI=1S/C13H23N5/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)/t10-,12+/m0/s1
InChIKeyDTZKWWOYTUJCTB-CMPLNLGQSA-N
MW249.36 g/mol
LogP-0.35
Rot. Bonds5

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

N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine (PubChem CID 11188611) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine
PubChem CID11188611
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC NameN'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine
SMILESCc1cc(N)nc(C[C@H]2CNC[C@H]2NCCN)c1
InChIInChI=1S/C13H23N5/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)/t10-,12+/m0/s1
InChIKeyDTZKWWOYTUJCTB-CMPLNLGQSA-N
XLogP-0.35
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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]ethane-1,2-diamine?
The IUPAC name of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine (CID 11188611) is N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine is Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCN)c1.
What is the InChIKey of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine?
The InChIKey is DTZKWWOYTUJCTB-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H23N5/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)/t10-,12+/m0/s1.
What are the key properties of N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine?
N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine has a molecular weight of 249.36 g/mol, XLogP of -0.35, 5 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]ethane-1,2-diamine is sourced from PubChem (CID 11188611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).