2-[(3R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]naphthalene-1-carbaldehyde

C23H21N5O2 — CID 139462747

IUPAC2-[(3R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]naphthalene-1-carbaldehyde
SMILESCc1cc([C@@H]2CCCN(C(=O)c3ccc4ccccc4c3C=O)C2)n2ncnc2n1
InChIInChI=1S/C23H21N5O2/c1-15-11-21(28-23(26-15)24-14-25-28)17-6-4-10-27(12-17)22(30)19-9-8-16-5-2-3-7-18(16)20(19)13-29/h2-3,5,7-9,11,13-14,17H,4,6,10,12H2,1H3/t17-/m1/s1
InChIKeyJRJLKHYKLQIYAU-QGZVFWFLSA-N
MW399.45 g/mol
LogP3.42
Rot. Bonds3

About 2-[(3R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]naphthalene-1-carbaldehyde

2-[(3R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]naphthalene-1-carbaldehyde (PubChem CID 139462747) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[(3R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name2-[(3R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]naphthalene-1-carbaldehyde
PubChem CID139462747
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name2-[(3R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]naphthalene-1-carbaldehyde
SMILESCc1cc([C@@H]2CCCN(C(=O)c3ccc4ccccc4c3C=O)C2)n2ncnc2n1
InChIInChI=1S/C23H21N5O2/c1-15-11-21(28-23(26-15)24-14-25-28)17-6-4-10-27(12-17)22(30)19-9-8-16-5-2-3-7-18(16)20(19)13-29/h2-3,5,7-9,11,13-14,17H,4,6,10,12H2,1H3/t17-/m1/s1
InChIKeyJRJLKHYKLQIYAU-QGZVFWFLSA-N
XLogP3.42
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde
CID 139462748
[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 118471517
1-benzothiophen-2-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118471376
(1-methylpyrrol-3-yl)-[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 155441282
[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 118471028
(6-fluoronaphthalen-2-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118470899
1,3-benzoxazol-2-yl-[(3S)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 147171615
6-methoxy-2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde
CID 139462772
2-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]-6-methoxynaphthalene-1-carbaldehyde
CID 139462740
(3,4-difluorophenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118472541
(5-cyclopropyl-1,2-oxazol-3-yl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118472483
[2,2-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(1-methoxynaphthalen-2-yl)methanone
CID 140882485

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]naphthalene-1-carbaldehyde?
The IUPAC name of 2-[(3R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]naphthalene-1-carbaldehyde (CID 139462747) is 2-[(3R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]naphthalene-1-carbaldehyde.
What is the SMILES notation for 2-[(3R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]naphthalene-1-carbaldehyde?
The canonical SMILES for 2-[(3R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]naphthalene-1-carbaldehyde is Cc1cc([C@@H]2CCCN(C(=O)c3ccc4ccccc4c3C=O)C2)n2ncnc2n1.
What is the InChIKey of 2-[(3R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]naphthalene-1-carbaldehyde?
The InChIKey is JRJLKHYKLQIYAU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-15-11-21(28-23(26-15)24-14-25-28)17-6-4-10-27(12-17)22(30)19-9-8-16-5-2-3-7-18(16)20(19)13-29/h2-3,5,7-9,11,13-14,17H,4,6,10,12H2,1H3/t17-/m1/s1.
What are the key properties of 2-[(3R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]naphthalene-1-carbaldehyde?
2-[(3R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]naphthalene-1-carbaldehyde has a molecular weight of 399.45 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]naphthalene-1-carbaldehyde is sourced from PubChem (CID 139462747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).