3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide

C25H31N5O3 — CID 124946689

IUPAC3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)CCc2c(C)nc3cc([C@@H]4CCN(C(C)=O)C4)nn3c2C)c1
InChIInChI=1S/C25H31N5O3/c1-16-22(8-9-25(32)26-14-19-6-5-7-21(12-19)33-4)17(2)30-24(27-16)13-23(28-30)20-10-11-29(15-20)18(3)31/h5-7,12-13,20H,8-11,14-15H2,1-4H3,(H,26,32)/t20-/m1/s1
InChIKeyCAAVGROQVXEEKH-HXUWFJFHSA-N
MW449.56 g/mol
LogP2.94
Rot. Bonds7

About 3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide

3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide (PubChem CID 124946689) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide
PubChem CID124946689
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)CCc2c(C)nc3cc([C@@H]4CCN(C(C)=O)C4)nn3c2C)c1
InChIInChI=1S/C25H31N5O3/c1-16-22(8-9-25(32)26-14-19-6-5-7-21(12-19)33-4)17(2)30-24(27-16)13-23(28-30)20-10-11-29(15-20)18(3)31/h5-7,12-13,20H,8-11,14-15H2,1-4H3,(H,26,32)/t20-/m1/s1
InChIKeyCAAVGROQVXEEKH-HXUWFJFHSA-N
XLogP2.94
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[(3S)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 124978334
3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-tert-butylpropanamide
CID 95829733
3-[2-[(2R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-propan-2-ylpropanamide
CID 124996313
N-(cyclohexylmethyl)-3-[5,7-dimethyl-2-[(3R)-1-propanoylpyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 124948099
3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 118732386
2-[4,6-dimethyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 125007909
2-[2-[1-(cyclobutanecarbonyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 110088478
2-[2-[(3S)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 124963383
2-[2-[(3R)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 124963384
N-[(2R)-butan-2-yl]-3-[2-[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 124992625
N-[(2R)-butan-2-yl]-3-[2-[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 124992623
3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 46341423

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide (CID 124946689) is 3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide is COc1cccc(CNC(=O)CCc2c(C)nc3cc([C@@H]4CCN(C(C)=O)C4)nn3c2C)c1.
What is the InChIKey of 3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The InChIKey is CAAVGROQVXEEKH-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-16-22(8-9-25(32)26-14-19-6-5-7-21(12-19)33-4)17(2)30-24(27-16)13-23(28-30)20-10-11-29(15-20)18(3)31/h5-7,12-13,20H,8-11,14-15H2,1-4H3,(H,26,32)/t20-/m1/s1.
What are the key properties of 3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide has a molecular weight of 449.56 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-1-acetylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[(3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 124946689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).