3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenyl-3H-benzimidazol-5-yl)propanamide

C32H30N6O3 — CID 20863474

IUPAC3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenyl-3H-benzimidazol-5-yl)propanamide
SMILESCOc1ccc(-c2cc3nc(C)c(CCC(=O)Nc4ccc5nc(-c6ccccc6)[nH]c5c4)c(C)n3n2)c(OC)c1
InChIInChI=1S/C32H30N6O3/c1-19-24(20(2)38-30(33-19)18-27(37-38)25-12-11-23(40-3)17-29(25)41-4)13-15-31(39)34-22-10-14-26-28(16-22)36-32(35-26)21-8-6-5-7-9-21/h5-12,14,16-18H,13,15H2,1-4H3,(H,34,39)(H,35,36)
InChIKeyHYNPYQXSNFDBEC-UHFFFAOYSA-N
MW546.63 g/mol
LogP6.14
Rot. Bonds8

About 3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenyl-3H-benzimidazol-5-yl)propanamide

3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenyl-3H-benzimidazol-5-yl)propanamide (PubChem CID 20863474) has the molecular formula C32H30N6O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is 3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenyl-3H-benzimidazol-5-yl)propanamide.

Molecular Properties

Compound Name3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenyl-3H-benzimidazol-5-yl)propanamide
PubChem CID20863474
Molecular FormulaC32H30N6O3
Molecular Weight546.63 g/mol
Exact Mass546.24
IUPAC Name3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenyl-3H-benzimidazol-5-yl)propanamide
SMILESCOc1ccc(-c2cc3nc(C)c(CCC(=O)Nc4ccc5nc(-c6ccccc6)[nH]c5c4)c(C)n3n2)c(OC)c1
InChIInChI=1S/C32H30N6O3/c1-19-24(20(2)38-30(33-19)18-27(37-38)25-12-11-23(40-3)17-29(25)41-4)13-15-31(39)34-22-10-14-26-28(16-22)36-32(35-26)21-8-6-5-7-9-21/h5-12,14,16-18H,13,15H2,1-4H3,(H,34,39)(H,35,36)
InChIKeyHYNPYQXSNFDBEC-UHFFFAOYSA-N
XLogP6.14
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-ethylphenyl)propanamide
CID 20863409
3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(6-methyl-2-pyridinyl)propanamide
CID 20863489
2-[3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzamide
CID 6622537
3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-propylpropanamide
CID 20863460
3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-ethylphenyl)propanamide
CID 20862942
3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 20863481
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20862959
N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 40617579
N-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 20863457
N-[3-(1-benzylpiperidin-4-yl)propyl]-3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 46255720
3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 20863134
ethyl (3S)-3-[3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanoylamino]-3-thiophen-2-ylpropanoate
CID 92906441

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenyl-3H-benzimidazol-5-yl)propanamide?
The IUPAC name of 3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenyl-3H-benzimidazol-5-yl)propanamide (CID 20863474) is 3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenyl-3H-benzimidazol-5-yl)propanamide.
What is the SMILES notation for 3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenyl-3H-benzimidazol-5-yl)propanamide?
The canonical SMILES for 3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenyl-3H-benzimidazol-5-yl)propanamide is COc1ccc(-c2cc3nc(C)c(CCC(=O)Nc4ccc5nc(-c6ccccc6)[nH]c5c4)c(C)n3n2)c(OC)c1.
What is the InChIKey of 3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenyl-3H-benzimidazol-5-yl)propanamide?
The InChIKey is HYNPYQXSNFDBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O3/c1-19-24(20(2)38-30(33-19)18-27(37-38)25-12-11-23(40-3)17-29(25)41-4)13-15-31(39)34-22-10-14-26-28(16-22)36-32(35-26)21-8-6-5-7-9-21/h5-12,14,16-18H,13,15H2,1-4H3,(H,34,39)(H,35,36).
What are the key properties of 3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenyl-3H-benzimidazol-5-yl)propanamide?
3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenyl-3H-benzimidazol-5-yl)propanamide has a molecular weight of 546.63 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-phenyl-3H-benzimidazol-5-yl)propanamide is sourced from PubChem (CID 20863474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).