N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-phenyltriazole-4-carboxamide

C21H26N8O — CID 122294345

IUPACN-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-phenyltriazole-4-carboxamide
SMILESCc1cc(N2CCCCC2)nc(NCCNC(=O)c2cnn(-c3ccccc3)n2)n1
InChIInChI=1S/C21H26N8O/c1-16-14-19(28-12-6-3-7-13-28)26-21(25-16)23-11-10-22-20(30)18-15-24-29(27-18)17-8-4-2-5-9-17/h2,4-5,8-9,14-15H,3,6-7,10-13H2,1H3,(H,22,30)(H,23,25,26)
InChIKeyISMRMWGZDBFSRQ-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.20
Rot. Bonds7

About N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-phenyltriazole-4-carboxamide

N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-phenyltriazole-4-carboxamide (PubChem CID 122294345) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-phenyltriazole-4-carboxamide
PubChem CID122294345
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC NameN-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-phenyltriazole-4-carboxamide
SMILESCc1cc(N2CCCCC2)nc(NCCNC(=O)c2cnn(-c3ccccc3)n2)n1
InChIInChI=1S/C21H26N8O/c1-16-14-19(28-12-6-3-7-13-28)26-21(25-16)23-11-10-22-20(30)18-15-24-29(27-18)17-8-4-2-5-9-17/h2,4-5,8-9,14-15H,3,6-7,10-13H2,1H3,(H,22,30)(H,23,25,26)
InChIKeyISMRMWGZDBFSRQ-UHFFFAOYSA-N
XLogP2.20
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]-2-phenyltriazole-4-carboxamide
CID 122287779
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]naphthalene-1-carboxamide
CID 121075164
1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]triazole-4-carboxamide
CID 122294919
2-methoxy-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 50945981
2-ethyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]butanamide
CID 121075133
4-acetyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122295005
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 56922333
3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075153
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,2-oxazole-5-carboxamide
CID 122294344
3,4-difluoro-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122294334
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075218
5-fluoro-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]pyridine-3-carboxamide
CID 122294498

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-phenyltriazole-4-carboxamide?
The IUPAC name of N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-phenyltriazole-4-carboxamide (CID 122294345) is N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-phenyltriazole-4-carboxamide is Cc1cc(N2CCCCC2)nc(NCCNC(=O)c2cnn(-c3ccccc3)n2)n1.
What is the InChIKey of N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-phenyltriazole-4-carboxamide?
The InChIKey is ISMRMWGZDBFSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O/c1-16-14-19(28-12-6-3-7-13-28)26-21(25-16)23-11-10-22-20(30)18-15-24-29(27-18)17-8-4-2-5-9-17/h2,4-5,8-9,14-15H,3,6-7,10-13H2,1H3,(H,22,30)(H,23,25,26).
What are the key properties of N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-phenyltriazole-4-carboxamide?
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-phenyltriazole-4-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-2-phenyltriazole-4-carboxamide is sourced from PubChem (CID 122294345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).