[2-(4-methylanilino)-2-oxoethyl] 3-(3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

C21H23N5O4 — CID 55882197

IUPAC[2-(4-methylanilino)-2-oxoethyl] 3-(3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2c(C)nc3c(C(N)=O)cnn3c2C)cc1
InChIInChI=1S/C21H23N5O4/c1-12-4-6-15(7-5-12)25-18(27)11-30-19(28)9-8-16-13(2)24-21-17(20(22)29)10-23-26(21)14(16)3/h4-7,10H,8-9,11H2,1-3H3,(H2,22,29)(H,25,27)
InChIKeyLBMJVNBJTRBWBM-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.87
Rot. Bonds7

About [2-(4-methylanilino)-2-oxoethyl] 3-(3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-(4-methylanilino)-2-oxoethyl] 3-(3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 55882197) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 3-(3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 3-(3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID55882197
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 3-(3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2c(C)nc3c(C(N)=O)cnn3c2C)cc1
InChIInChI=1S/C21H23N5O4/c1-12-4-6-15(7-5-12)25-18(27)11-30-19(28)9-8-16-13(2)24-21-17(20(22)29)10-23-26(21)14(16)3/h4-7,10H,8-9,11H2,1-3H3,(H2,22,29)(H,25,27)
InChIKeyLBMJVNBJTRBWBM-UHFFFAOYSA-N
XLogP1.87
TPSA128.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5,7-dimethyl-6-[3-[4-(3-methylbutanoylamino)anilino]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166434882
6-[3-(4-methoxy-3-methylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 87032399
6-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55736269
6-[3-(3-cyanoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55736430
5,7-dimethyl-6-[3-[(5-methyl-1H-pyrazol-3-yl)amino]-3-oxopropyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 56797134
6-[3-(2-iodoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55737352
6-[3-(2,6-difluoroanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 52621976
6-[3-(benzylamino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55737265
6-[3-(2,4-dibromoanilino)-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55736270
6-[3-[(4-acetyl-1,3-thiazol-2-yl)amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55871172
6-[3-[3-[[acetyl(methyl)amino]methyl]anilino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 55852268
6-[3-[[2-(diethylamino)-2-oxoethyl]amino]-3-oxopropyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 48504059

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-(3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-(3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 55882197) is [2-(4-methylanilino)-2-oxoethyl] 3-(3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 3-(3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 3-(3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1ccc(NC(=O)COC(=O)CCc2c(C)nc3c(C(N)=O)cnn3c2C)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 3-(3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is LBMJVNBJTRBWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-12-4-6-15(7-5-12)25-18(27)11-30-19(28)9-8-16-13(2)24-21-17(20(22)29)10-23-26(21)14(16)3/h4-7,10H,8-9,11H2,1-3H3,(H2,22,29)(H,25,27).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 3-(3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-(4-methylanilino)-2-oxoethyl] 3-(3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 409.45 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 3-(3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 55882197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).