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

C18H30N12 — CID 58949232

IUPAC(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-pyridin-2-ylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESN[C@@H]1C[C@H](N)CN(c2nc(NNc3ccccn3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C18H30N12/c19-11-5-12(20)8-29(7-11)17-24-16(28-27-15-3-1-2-4-23-15)25-18(26-17)30-9-13(21)6-14(22)10-30/h1-4,11-14H,5-10,19-22H2,(H,23,27)(H,24,25,26,28)/t11-,12+,13-,14+
InChIKeyJGQZAGXMDIPYIL-KPWCQOOUSA-N
MW414.52 g/mol
LogP-1.57
Rot. Bonds5

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

(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-pyridin-2-ylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 58949232) has the molecular formula C18H30N12 and a molecular weight of 414.52 g/mol. Its IUPAC name is (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-pyridin-2-ylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

Compound Name(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-pyridin-2-ylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
PubChem CID58949232
Molecular FormulaC18H30N12
Molecular Weight414.52 g/mol
Exact Mass414.27
IUPAC Name(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-pyridin-2-ylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESN[C@@H]1C[C@H](N)CN(c2nc(NNc3ccccn3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C18H30N12/c19-11-5-12(20)8-29(7-11)17-24-16(28-27-15-3-1-2-4-23-15)25-18(26-17)30-9-13(21)6-14(22)10-30/h1-4,11-14H,5-10,19-22H2,(H,23,27)(H,24,25,26,28)/t11-,12+,13-,14+
InChIKeyJGQZAGXMDIPYIL-KPWCQOOUSA-N
XLogP-1.57
TPSA186.18 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500414.52
LogP ≤ 5-1.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-pyridin-2-ylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The IUPAC name of (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-pyridin-2-ylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 58949232) is (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-pyridin-2-ylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine.
What is the SMILES notation for (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-pyridin-2-ylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The canonical SMILES for (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-pyridin-2-ylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is N[C@@H]1C[C@H](N)CN(c2nc(NNc3ccccn3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-pyridin-2-ylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The InChIKey is JGQZAGXMDIPYIL-KPWCQOOUSA-N. The full InChI is InChI=1S/C18H30N12/c19-11-5-12(20)8-29(7-11)17-24-16(28-27-15-3-1-2-4-23-15)25-18(26-17)30-9-13(21)6-14(22)10-30/h1-4,11-14H,5-10,19-22H2,(H,23,27)(H,24,25,26,28)/t11-,12+,13-,14+.
What are the key properties of (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-pyridin-2-ylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
(3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-pyridin-2-ylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 414.52 g/mol, XLogP of -1.57, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-(2-pyridin-2-ylhydrazinyl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 58949232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).