1-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3-carboxylic acid

C19H34N10O2 — CID 69425487

IUPAC1-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3-carboxylic acid
SMILESN[C@@H]1C[C@H](N)CN(c2nc(N3CCCC(C(=O)O)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C19H34N10O2/c20-12-4-13(21)8-28(7-12)18-24-17(27-3-1-2-11(6-27)16(30)31)25-19(26-18)29-9-14(22)5-15(23)10-29/h11-15H,1-10,20-23H2,(H,30,31)/t11?,12-,13+,14-,15+
InChIKeyNMTIIXLBNMDBKB-LFAHVKQVSA-N
MW434.55 g/mol
LogP-2.10
Rot. Bonds4

About 1-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3-carboxylic acid

1-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3-carboxylic acid (PubChem CID 69425487) has the molecular formula C19H34N10O2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 1-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3-carboxylic acid
PubChem CID69425487
Molecular FormulaC19H34N10O2
Molecular Weight434.55 g/mol
Exact Mass434.29
IUPAC Name1-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3-carboxylic acid
SMILESN[C@@H]1C[C@H](N)CN(c2nc(N3CCCC(C(=O)O)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C19H34N10O2/c20-12-4-13(21)8-28(7-12)18-24-17(27-3-1-2-11(6-27)16(30)31)25-19(26-18)29-9-14(22)5-15(23)10-29/h11-15H,1-10,20-23H2,(H,30,31)/t11?,12-,13+,14-,15+
InChIKeyNMTIIXLBNMDBKB-LFAHVKQVSA-N
XLogP-2.10
TPSA189.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 5-2.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-3-ol;hydrochloride
CID 162338484
1-[4-(3,5-diaminopiperidin-1-yl)-6-(3-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 21103664
1-(5-amino-1H-1,2,4-triazol-3-yl)piperidine-3-carboxylic acid
CID 112708500
1-pyrimidin-2-ylpiperidine-3-carboxylic acid;hydrochloride
CID 45075103
(3R)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7353330
[1-[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidin-4-yl]methanol
CID 58948956
1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]pyrrolidine-3-carboxylic acid
CID 122048519
1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 112634329
1-(5-cyclobutylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 116976080
(3S,6R)-6-amino-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepane-3-carboxylic acid;dihydrochloride
CID 171339761
1-(5-aminopyrimidin-2-yl)piperidine-3-carboxamide
CID 61146740
1-(5-amino-1,3,4-thiadiazol-2-yl)piperidine-3-carboxylic acid
CID 122172593

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3-carboxylic acid (CID 69425487) is 1-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3-carboxylic acid is N[C@@H]1C[C@H](N)CN(c2nc(N3CCCC(C(=O)O)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of 1-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3-carboxylic acid?
The InChIKey is NMTIIXLBNMDBKB-LFAHVKQVSA-N. The full InChI is InChI=1S/C19H34N10O2/c20-12-4-13(21)8-28(7-12)18-24-17(27-3-1-2-11(6-27)16(30)31)25-19(26-18)29-9-14(22)5-15(23)10-29/h11-15H,1-10,20-23H2,(H,30,31)/t11?,12-,13+,14-,15+.
What are the key properties of 1-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3-carboxylic acid?
1-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3-carboxylic acid has a molecular weight of 434.55 g/mol, XLogP of -2.10, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 69425487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).