(3R,5S)-1-[4-(3-aminopropylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine

C16H33N11 — CID 58865845

IUPAC(3R,5S)-1-[4-(3-aminopropylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESNCCCNc1nc(N2C[C@H](N)C[C@H](N)C2)nc(N2C[C@H](N)C[C@H](N)C2)n1
InChIInChI=1S/C16H33N11/c17-2-1-3-22-14-23-15(26-6-10(18)4-11(19)7-26)25-16(24-14)27-8-12(20)5-13(21)9-27/h10-13H,1-9,17-21H2,(H,22,23,24,25)/t10-,11+,12-,13+
InChIKeyMIMQHJSPKWINPS-MPZDIEGVSA-N
MW379.52 g/mol
LogP-2.64
Rot. Bonds6

About (3R,5S)-1-[4-(3-aminopropylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine

(3R,5S)-1-[4-(3-aminopropylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 58865845) has the molecular formula C16H33N11 and a molecular weight of 379.52 g/mol. Its IUPAC name is (3R,5S)-1-[4-(3-aminopropylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

Compound Name(3R,5S)-1-[4-(3-aminopropylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
PubChem CID58865845
Molecular FormulaC16H33N11
Molecular Weight379.52 g/mol
Exact Mass379.29
IUPAC Name(3R,5S)-1-[4-(3-aminopropylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESNCCCNc1nc(N2C[C@H](N)C[C@H](N)C2)nc(N2C[C@H](N)C[C@H](N)C2)n1
InChIInChI=1S/C16H33N11/c17-2-1-3-22-14-23-15(26-6-10(18)4-11(19)7-26)25-16(24-14)27-8-12(20)5-13(21)9-27/h10-13H,1-9,17-21H2,(H,22,23,24,25)/t10-,11+,12-,13+
InChIKeyMIMQHJSPKWINPS-MPZDIEGVSA-N
XLogP-2.64
TPSA187.28 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500379.52
LogP ≤ 5-2.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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 (3R,5S)-1-[4-(3-aminopropylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The IUPAC name of (3R,5S)-1-[4-(3-aminopropylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 58865845) is (3R,5S)-1-[4-(3-aminopropylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.
What is the SMILES notation for (3R,5S)-1-[4-(3-aminopropylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The canonical SMILES for (3R,5S)-1-[4-(3-aminopropylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is NCCCNc1nc(N2C[C@H](N)C[C@H](N)C2)nc(N2C[C@H](N)C[C@H](N)C2)n1.
What is the InChIKey of (3R,5S)-1-[4-(3-aminopropylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The InChIKey is MIMQHJSPKWINPS-MPZDIEGVSA-N. The full InChI is InChI=1S/C16H33N11/c17-2-1-3-22-14-23-15(26-6-10(18)4-11(19)7-26)25-16(24-14)27-8-12(20)5-13(21)9-27/h10-13H,1-9,17-21H2,(H,22,23,24,25)/t10-,11+,12-,13+.
What are the key properties of (3R,5S)-1-[4-(3-aminopropylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
(3R,5S)-1-[4-(3-aminopropylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 379.52 g/mol, XLogP of -2.64, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[4-(3-aminopropylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 58865845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).