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

C19H30FN11 — CID 58949014

IUPAC(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-(3-fluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESN[C@@H]1C[C@H](N)CN(c2nc(NNc3cccc(F)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C19H30FN11/c20-11-2-1-3-16(4-11)28-29-17-25-18(30-7-12(21)5-13(22)8-30)27-19(26-17)31-9-14(23)6-15(24)10-31/h1-4,12-15,28H,5-10,21-24H2,(H,25,26,27,29)/t12-,13+,14-,15+
InChIKeyBALLVUAPMSZPJE-NMWPEEMBSA-N
MW431.52 g/mol
LogP-0.82
Rot. Bonds5

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

(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-(3-fluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 58949014) has the molecular formula C19H30FN11 and a molecular weight of 431.52 g/mol. Its IUPAC name is (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-(3-fluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

Compound Name(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-(3-fluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
PubChem CID58949014
Molecular FormulaC19H30FN11
Molecular Weight431.52 g/mol
Exact Mass431.27
IUPAC Name(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-(3-fluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESN[C@@H]1C[C@H](N)CN(c2nc(NNc3cccc(F)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C19H30FN11/c20-11-2-1-3-16(4-11)28-29-17-25-18(30-7-12(21)5-13(22)8-30)27-19(26-17)31-9-14(23)6-15(24)10-31/h1-4,12-15,28H,5-10,21-24H2,(H,25,26,27,29)/t12-,13+,14-,15+
InChIKeyBALLVUAPMSZPJE-NMWPEEMBSA-N
XLogP-0.82
TPSA173.29 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500431.52
LogP ≤ 5-0.82
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-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-(3-fluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The IUPAC name of (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-(3-fluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 58949014) is (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-(3-fluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.
What is the SMILES notation for (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-(3-fluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The canonical SMILES for (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-(3-fluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is N[C@@H]1C[C@H](N)CN(c2nc(NNc3cccc(F)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-(3-fluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The InChIKey is BALLVUAPMSZPJE-NMWPEEMBSA-N. The full InChI is InChI=1S/C19H30FN11/c20-11-2-1-3-16(4-11)28-29-17-25-18(30-7-12(21)5-13(22)8-30)27-19(26-17)31-9-14(23)6-15(24)10-31/h1-4,12-15,28H,5-10,21-24H2,(H,25,26,27,29)/t12-,13+,14-,15+.
What are the key properties of (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-(3-fluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-(3-fluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 431.52 g/mol, XLogP of -0.82, 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-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[2-(3-fluorophenyl)hydrazinyl]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 58949014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).