2-(4-bromo-2-methylphenyl)-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;1-(deuterioamino)propan-2-one;methyl 2-[N-deuterio-4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylanilino]acetate

C40H47BrN10O5 — CID 158009172

IUPAC2-(4-bromo-2-methylphenyl)-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;1-(deuterioamino)propan-2-one;methyl 2-[N-deuterio-4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylanilino]acetate
SMILESCc1cc(Br)ccc1-c1cc2nc(C(=O)N(C)C)cc(C)n2n1.[2H]N(CC(=O)OC)c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1.[2H]NCC(C)=O
InChIInChI=1S/C20H23N5O3.C17H17BrN4O.C3H7NO/c1-12-8-14(21-11-19(26)28-5)6-7-15(12)16-10-18-22-17(20(27)24(3)4)9-13(2)25(18)23-16;1-10-7-12(18)5-6-13(10)14-9-16-19-15(17(23)21(3)4)8-11(2)22(16)20-14;1-3(5)2-4/h6-10,21H,11H2,1-5H3;5-9H,1-4H3;2,4H2,1H3/i/hD2
InChIKeyFERBQGHUKKWUAP-ZSJDYOACSA-N
MW829.80 g/mol
LogP5.31
Rot. Bonds9

About 2-(4-bromo-2-methylphenyl)-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;1-(deuterioamino)propan-2-one;methyl 2-[N-deuterio-4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylanilino]acetate

2-(4-bromo-2-methylphenyl)-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;1-(deuterioamino)propan-2-one;methyl 2-[N-deuterio-4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylanilino]acetate (PubChem CID 158009172) has the molecular formula C40H47BrN10O5 and a molecular weight of 829.80 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;1-(deuterioamino)propan-2-one;methyl 2-[N-deuterio-4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylanilino]acetate.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;1-(deuterioamino)propan-2-one;methyl 2-[N-deuterio-4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylanilino]acetate
PubChem CID158009172
Molecular FormulaC40H47BrN10O5
Molecular Weight829.80 g/mol
Exact Mass828.30
IUPAC Name2-(4-bromo-2-methylphenyl)-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;1-(deuterioamino)propan-2-one;methyl 2-[N-deuterio-4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylanilino]acetate
SMILESCc1cc(Br)ccc1-c1cc2nc(C(=O)N(C)C)cc(C)n2n1.[2H]N(CC(=O)OC)c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1.[2H]NCC(C)=O
InChIInChI=1S/C20H23N5O3.C17H17BrN4O.C3H7NO/c1-12-8-14(21-11-19(26)28-5)6-7-15(12)16-10-18-22-17(20(27)24(3)4)9-13(2)25(18)23-16;1-10-7-12(18)5-6-13(10)14-9-16-19-15(17(23)21(3)4)8-11(2)22(16)20-14;1-3(5)2-4/h6-10,21H,11H2,1-5H3;5-9H,1-4H3;2,4H2,1H3/i/hD2
InChIKeyFERBQGHUKKWUAP-ZSJDYOACSA-N
XLogP5.31
TPSA182.42 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.80
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-(4-bromo-2-methylphenyl)-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;1-(deuterioamino)propan-2-one;methyl 2-[N-deuterio-4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylanilino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;1-(deuterioamino)propan-2-one;methyl 2-[N-deuterio-4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylanilino]acetate?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;1-(deuterioamino)propan-2-one;methyl 2-[N-deuterio-4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylanilino]acetate (CID 158009172) is 2-(4-bromo-2-methylphenyl)-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;1-(deuterioamino)propan-2-one;methyl 2-[N-deuterio-4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylanilino]acetate.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;1-(deuterioamino)propan-2-one;methyl 2-[N-deuterio-4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylanilino]acetate?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;1-(deuterioamino)propan-2-one;methyl 2-[N-deuterio-4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylanilino]acetate is Cc1cc(Br)ccc1-c1cc2nc(C(=O)N(C)C)cc(C)n2n1.[2H]N(CC(=O)OC)c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1.[2H]NCC(C)=O.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;1-(deuterioamino)propan-2-one;methyl 2-[N-deuterio-4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylanilino]acetate?
The InChIKey is FERBQGHUKKWUAP-ZSJDYOACSA-N. The full InChI is InChI=1S/C20H23N5O3.C17H17BrN4O.C3H7NO/c1-12-8-14(21-11-19(26)28-5)6-7-15(12)16-10-18-22-17(20(27)24(3)4)9-13(2)25(18)23-16;1-10-7-12(18)5-6-13(10)14-9-16-19-15(17(23)21(3)4)8-11(2)22(16)20-14;1-3(5)2-4/h6-10,21H,11H2,1-5H3;5-9H,1-4H3;2,4H2,1H3/i/hD2.
What are the key properties of 2-(4-bromo-2-methylphenyl)-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;1-(deuterioamino)propan-2-one;methyl 2-[N-deuterio-4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylanilino]acetate?
2-(4-bromo-2-methylphenyl)-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;1-(deuterioamino)propan-2-one;methyl 2-[N-deuterio-4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylanilino]acetate has a molecular weight of 829.80 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;1-(deuterioamino)propan-2-one;methyl 2-[N-deuterio-4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylanilino]acetate is sourced from PubChem (CID 158009172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).