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

C19H31N11 — CID 58949081

IUPAC(3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-phenylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESN[C@@H]1C[C@H](N)CN(c2nc(NNc3ccccc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C19H31N11/c20-12-6-13(21)9-29(8-12)18-24-17(28-27-16-4-2-1-3-5-16)25-19(26-18)30-10-14(22)7-15(23)11-30/h1-5,12-15,27H,6-11,20-23H2,(H,24,25,26,28)/t12-,13+,14-,15+
InChIKeyOFUPSBPWEDETEC-NMWPEEMBSA-N
MW413.53 g/mol
LogP-0.96
Rot. Bonds5

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

(3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-phenylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 58949081) has the molecular formula C19H31N11 and a molecular weight of 413.53 g/mol. Its IUPAC name is (3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-phenylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

Compound Name(3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-phenylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
PubChem CID58949081
Molecular FormulaC19H31N11
Molecular Weight413.53 g/mol
Exact Mass413.28
IUPAC Name(3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-phenylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESN[C@@H]1C[C@H](N)CN(c2nc(NNc3ccccc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C19H31N11/c20-12-6-13(21)9-29(8-12)18-24-17(28-27-16-4-2-1-3-5-16)25-19(26-18)30-10-14(22)7-15(23)11-30/h1-5,12-15,27H,6-11,20-23H2,(H,24,25,26,28)/t12-,13+,14-,15+
InChIKeyOFUPSBPWEDETEC-NMWPEEMBSA-N
XLogP-0.96
TPSA173.29 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500413.53
LogP ≤ 5-0.96
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 (3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-phenylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The IUPAC name of (3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-phenylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 58949081) is (3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-phenylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine.
What is the SMILES notation for (3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-phenylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The canonical SMILES for (3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-phenylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is N[C@@H]1C[C@H](N)CN(c2nc(NNc3ccccc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of (3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-phenylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The InChIKey is OFUPSBPWEDETEC-NMWPEEMBSA-N. The full InChI is InChI=1S/C19H31N11/c20-12-6-13(21)9-29(8-12)18-24-17(28-27-16-4-2-1-3-5-16)25-19(26-18)30-10-14(22)7-15(23)11-30/h1-5,12-15,27H,6-11,20-23H2,(H,24,25,26,28)/t12-,13+,14-,15+.
What are the key properties of (3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-phenylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
(3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-phenylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 413.53 g/mol, XLogP of -0.96, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-phenylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 58949081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).