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

C22H36N12 — CID 58949154

IUPAC(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESN[C@@H]1C[C@H](N)CN(c2nc(N3CCN(c4ccccn4)CC3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C22H36N12/c23-15-9-16(24)12-33(11-15)21-28-20(29-22(30-21)34-13-17(25)10-18(26)14-34)32-7-5-31(6-8-32)19-3-1-2-4-27-19/h1-4,15-18H,5-14,23-26H2/t15-,16+,17-,18+
InChIKeyFLJFQJSYEQTNIE-USTZCAOPSA-N
MW468.61 g/mol
LogP-1.68
Rot. Bonds4

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

(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 58949154) has the molecular formula C22H36N12 and a molecular weight of 468.61 g/mol. Its IUPAC name is (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(4-pyridin-2-ylpiperazin-1-yl)-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-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
PubChem CID58949154
Molecular FormulaC22H36N12
Molecular Weight468.61 g/mol
Exact Mass468.32
IUPAC Name(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESN[C@@H]1C[C@H](N)CN(c2nc(N3CCN(c4ccccn4)CC3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C22H36N12/c23-15-9-16(24)12-33(11-15)21-28-20(29-22(30-21)34-13-17(25)10-18(26)14-34)32-7-5-31(6-8-32)19-3-1-2-4-27-19/h1-4,15-18H,5-14,23-26H2/t15-,16+,17-,18+
InChIKeyFLJFQJSYEQTNIE-USTZCAOPSA-N
XLogP-1.68
TPSA168.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 5-1.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Launch Full Analysis

Related Compounds

1-[4-(3,5-diaminopiperidin-1-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 21103668
(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
(3S)-1-pyridin-2-ylpyrrolidin-3-amine;hydrochloride
CID 71643959
4-(4-pyridin-2-ylpiperazin-1-yl)cyclohexan-1-amine
CID 15045421
2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine
CID 4907991
1-fluoro-4-pyridin-2-ylpiperazine
CID 143401045
methanamine;1-methyl-4-pyridin-2-ylpiperazine
CID 145148686
1-pyridin-2-ylpiperazin-4-ium
CID 3992659
1-chloro-4-pyridin-2-ylpiperazine
CID 130280526
2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine
CID 117079664
4-N,5-dimethyl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4,6-diamine
CID 22329454
(1-pyridin-2-ylpiperidin-4-yl)methanamine;dihydrochloride
CID 140971287

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(4-pyridin-2-ylpiperazin-1-yl)-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-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 58949154) is (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(4-pyridin-2-ylpiperazin-1-yl)-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-(4-pyridin-2-ylpiperazin-1-yl)-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-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is N[C@@H]1C[C@H](N)CN(c2nc(N3CCN(c4ccccn4)CC3)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-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The InChIKey is FLJFQJSYEQTNIE-USTZCAOPSA-N. The full InChI is InChI=1S/C22H36N12/c23-15-9-16(24)12-33(11-15)21-28-20(29-22(30-21)34-13-17(25)10-18(26)14-34)32-7-5-31(6-8-32)19-3-1-2-4-27-19/h1-4,15-18H,5-14,23-26H2/t15-,16+,17-,18+.
What are the key properties of (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 468.61 g/mol, XLogP of -1.68, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 58949154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).