2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate

C65H71N13O8 — CID 158332551

IUPAC2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate
SMILESC/C(=C\c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1)C(=O)O.C/C(=C\c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1)C(N)=O.CCOC(=O)/C(C)=C/c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1
InChIInChI=1S/C23H26N4O3.C21H23N5O2.C21H22N4O3/c1-7-30-23(29)15(3)11-17-8-9-18(14(2)10-17)19-13-21-24-20(22(28)26(5)6)12-16(4)27(21)25-19;1-12-8-15(9-13(2)20(22)27)6-7-16(12)17-11-19-23-18(21(28)25(4)5)10-14(3)26(19)24-17;1-12-8-15(9-13(2)21(27)28)6-7-16(12)17-11-19-22-18(20(26)24(4)5)10-14(3)25(19)23-17/h8-13H,7H2,1-6H3;6-11H,1-5H3,(H2,22,27);6-11H,1-5H3,(H,27,28)/b15-11+;2*13-9+
InChIKeyGQEMOXPOAXQZGC-QVEIQUHSSA-N
MW1162.37 g/mol
LogP9.49
Rot. Bonds13

About 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate

2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate (PubChem CID 158332551) has the molecular formula C65H71N13O8 and a molecular weight of 1162.37 g/mol. Its IUPAC name is 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate
PubChem CID158332551
Molecular FormulaC65H71N13O8
Molecular Weight1162.37 g/mol
Exact Mass1161.55
IUPAC Name2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate
SMILESC/C(=C\c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1)C(=O)O.C/C(=C\c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1)C(N)=O.CCOC(=O)/C(C)=C/c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1
InChIInChI=1S/C23H26N4O3.C21H23N5O2.C21H22N4O3/c1-7-30-23(29)15(3)11-17-8-9-18(14(2)10-17)19-13-21-24-20(22(28)26(5)6)12-16(4)27(21)25-19;1-12-8-15(9-13(2)20(22)27)6-7-16(12)17-11-19-23-18(21(28)25(4)5)10-14(3)26(19)24-17;1-12-8-15(9-13(2)21(27)28)6-7-16(12)17-11-19-22-18(20(26)24(4)5)10-14(3)25(19)23-17/h8-13H,7H2,1-6H3;6-11H,1-5H3,(H2,22,27);6-11H,1-5H3,(H,27,28)/b15-11+;2*13-9+
InChIKeyGQEMOXPOAXQZGC-QVEIQUHSSA-N
XLogP9.49
TPSA258.19 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001162.37
LogP ≤ 59.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate with MolForge

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Related Compounds

7-[5-[(2R)-5-[1-[2-[4-[(E)-2-carboxyethenyl]-2-fluorophenyl]-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]-2-methylazepane-1-carbonyl]-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-8-fluoronaphthalene-2-carboxylic acid
CID 139400830
ethyl (E)-3-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoate
CID 155318502
5-(3,4-dimethylphenyl)-N-[2-(4-{[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}piperazin-1-yl)ethyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4186582
N-({3'-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylmethyl]-6-methyl-3-biphenylyl}methyl)-N'-{[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-2,6-pyridinedicarboxamide
CID 44193148
2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
CID 68907181
(1S,4S)-5-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carbonyl]amino]methyl]-2-methylphenyl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 68912394
2-N-[[3-[3-[[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
CID 68914256
2-N-[[3-[3-[[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-methylphenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
CID 68914259
1,1-dimethylethyl (1S,4S)-5-[(5'-{[({6-[({[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}amino)carbonyl]-2-pyridinyl}carbonyl)amino]methyl}-2'-methyl-3-biphenylyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 86633351
ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]prop-2-enoate
CID 134430775
ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate
CID 134430823
(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid
CID 134431208

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate?
The IUPAC name of 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate (CID 158332551) is 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate is C/C(=C\c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1)C(=O)O.C/C(=C\c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1)C(N)=O.CCOC(=O)/C(C)=C/c1ccc(-c2cc3nc(C(=O)N(C)C)cc(C)n3n2)c(C)c1.
What is the InChIKey of 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate?
The InChIKey is GQEMOXPOAXQZGC-QVEIQUHSSA-N. The full InChI is InChI=1S/C23H26N4O3.C21H23N5O2.C21H22N4O3/c1-7-30-23(29)15(3)11-17-8-9-18(14(2)10-17)19-13-21-24-20(22(28)26(5)6)12-16(4)27(21)25-19;1-12-8-15(9-13(2)20(22)27)6-7-16(12)17-11-19-23-18(21(28)25(4)5)10-14(3)26(19)24-17;1-12-8-15(9-13(2)21(27)28)6-7-16(12)17-11-19-22-18(20(26)24(4)5)10-14(3)25(19)23-17/h8-13H,7H2,1-6H3;6-11H,1-5H3,(H2,22,27);6-11H,1-5H3,(H,27,28)/b15-11+;2*13-9+.
What are the key properties of 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate?
2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate has a molecular weight of 1162.37 g/mol, XLogP of 9.49, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-amino-2-methyl-3-oxoprop-1-enyl]-2-methylphenyl]-N,N,7-trimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;(E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoic acid;ethyl (E)-3-[4-[5-(dimethylcarbamoyl)-7-methylpyrazolo[1,5-a]pyrimidin-2-yl]-3-methylphenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 158332551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).