(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-3-carboxamide

C21H27N7O — CID 96557373

IUPAC(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-3-carboxamide
SMILESCc1cc(C)nc(N2CCC[C@H](C(=O)NCCCc3nnc4ccccn34)C2)n1
InChIInChI=1S/C21H27N7O/c1-15-13-16(2)24-21(23-15)27-11-6-7-17(14-27)20(29)22-10-5-9-19-26-25-18-8-3-4-12-28(18)19/h3-4,8,12-13,17H,5-7,9-11,14H2,1-2H3,(H,22,29)/t17-/m0/s1
InChIKeyRDAGUWUSIVWZRJ-KRWDZBQOSA-N
MW393.50 g/mol
LogP2.10
Rot. Bonds6

About (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-3-carboxamide

(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-3-carboxamide (PubChem CID 96557373) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-3-carboxamide
PubChem CID96557373
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-3-carboxamide
SMILESCc1cc(C)nc(N2CCC[C@H](C(=O)NCCCc3nnc4ccccn34)C2)n1
InChIInChI=1S/C21H27N7O/c1-15-13-16(2)24-21(23-15)27-11-6-7-17(14-27)20(29)22-10-5-9-19-26-25-18-8-3-4-12-28(18)19/h3-4,8,12-13,17H,5-7,9-11,14H2,1-2H3,(H,22,29)/t17-/m0/s1
InChIKeyRDAGUWUSIVWZRJ-KRWDZBQOSA-N
XLogP2.10
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-piperidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidine-4-carboxamide
CID 91947442
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 96558079
(3R)-1-(4,6-dimethylpyrimidin-2-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 6557857
N-[5-(1H-benzimidazol-2-yl)pentyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 75489517
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(furan-2-yl)ethyl]piperidine-3-carboxamide
CID 96557410
1-cyclopropyl-5-oxo-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrrolidine-3-carboxamide
CID 70737647
(9R)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125159636
(9S)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125159638
(3R)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7353330
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 96557817
3-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 119069048
(3S)-N-(2-thiophen-2-ylethyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide
CID 95114598

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-3-carboxamide (CID 96557373) is (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-3-carboxamide is Cc1cc(C)nc(N2CCC[C@H](C(=O)NCCCc3nnc4ccccn34)C2)n1.
What is the InChIKey of (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-3-carboxamide?
The InChIKey is RDAGUWUSIVWZRJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N7O/c1-15-13-16(2)24-21(23-15)27-11-6-7-17(14-27)20(29)22-10-5-9-19-26-25-18-8-3-4-12-28(18)19/h3-4,8,12-13,17H,5-7,9-11,14H2,1-2H3,(H,22,29)/t17-/m0/s1.
What are the key properties of (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-3-carboxamide?
(3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-3-carboxamide has a molecular weight of 393.50 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4,6-dimethylpyrimidin-2-yl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 96557373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).