3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

C21H27N7O — CID 25408831

IUPAC3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H27N7O/c1-15-19(16(2)28-21(24-15)22-14-23-28)8-9-20(29)25-17-4-6-18(7-5-17)27-12-10-26(3)11-13-27/h4-7,14H,8-13H2,1-3H3,(H,25,29)
InChIKeyNSTGFBFRIQEASU-UHFFFAOYSA-N
MW393.50 g/mol
LogP2.06
Rot. Bonds5

About 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (PubChem CID 25408831) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
PubChem CID25408831
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
SMILESCc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C21H27N7O/c1-15-19(16(2)28-21(24-15)22-14-23-28)8-9-20(29)25-17-4-6-18(7-5-17)27-12-10-26(3)11-13-27/h4-7,14H,8-13H2,1-3H3,(H,25,29)
InChIKeyNSTGFBFRIQEASU-UHFFFAOYSA-N
XLogP2.06
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55367186
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-phenylphenyl)propanamide
CID 9404077
N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide
CID 46541559
N-(4-butylphenyl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 9404148
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 47048907
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 134028846
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 134059976
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 55694701
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-hydroxyphenyl)propanamide
CID 51284456
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(5-methyl-2-pyridinyl)propanamide
CID 3241346
N-[3-(azepan-1-ylmethyl)phenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 46957614
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(1-methylimidazol-2-yl)propanamide
CID 134697018

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide (CID 25408831) is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
The InChIKey is NSTGFBFRIQEASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-15-19(16(2)28-21(24-15)22-14-23-28)8-9-20(29)25-17-4-6-18(7-5-17)27-12-10-26(3)11-13-27/h4-7,14H,8-13H2,1-3H3,(H,25,29).
What are the key properties of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide?
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide has a molecular weight of 393.50 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 25408831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).