1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(3-methylphenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine

C20H33N11 — CID 21104147

IUPAC1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(3-methylphenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESCc1cccc(NNc2nc(N3CC(N)CC(N)C3)nc(N3CC(N)CC(N)C3)n2)c1
InChIInChI=1S/C20H33N11/c1-12-3-2-4-17(5-12)28-29-18-25-19(30-8-13(21)6-14(22)9-30)27-20(26-18)31-10-15(23)7-16(24)11-31/h2-5,13-16,28H,6-11,21-24H2,1H3,(H,25,26,27,29)
InChIKeyGDWORWOXQJHQDR-UHFFFAOYSA-N
MW427.56 g/mol
LogP-0.65
Rot. Bonds5

About 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(3-methylphenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine

1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(3-methylphenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 21104147) has the molecular formula C20H33N11 and a molecular weight of 427.56 g/mol. Its IUPAC name is 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(3-methylphenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

Compound Name1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(3-methylphenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
PubChem CID21104147
Molecular FormulaC20H33N11
Molecular Weight427.56 g/mol
Exact Mass427.29
IUPAC Name1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(3-methylphenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESCc1cccc(NNc2nc(N3CC(N)CC(N)C3)nc(N3CC(N)CC(N)C3)n2)c1
InChIInChI=1S/C20H33N11/c1-12-3-2-4-17(5-12)28-29-18-25-19(30-8-13(21)6-14(22)9-30)27-20(26-18)31-10-15(23)7-16(24)11-31/h2-5,13-16,28H,6-11,21-24H2,1H3,(H,25,26,27,29)
InChIKeyGDWORWOXQJHQDR-UHFFFAOYSA-N
XLogP-0.65
TPSA173.29 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500427.56
LogP ≤ 5-0.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(3-methylphenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The IUPAC name of 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(3-methylphenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 21104147) is 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(3-methylphenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.
What is the SMILES notation for 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(3-methylphenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The canonical SMILES for 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(3-methylphenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is Cc1cccc(NNc2nc(N3CC(N)CC(N)C3)nc(N3CC(N)CC(N)C3)n2)c1.
What is the InChIKey of 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(3-methylphenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The InChIKey is GDWORWOXQJHQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N11/c1-12-3-2-4-17(5-12)28-29-18-25-19(30-8-13(21)6-14(22)9-30)27-20(26-18)31-10-15(23)7-16(24)11-31/h2-5,13-16,28H,6-11,21-24H2,1H3,(H,25,26,27,29).
What are the key properties of 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(3-methylphenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(3-methylphenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 427.56 g/mol, XLogP of -0.65, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-diaminopiperidin-1-yl)-6-[2-(3-methylphenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 21104147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).