3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3S)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one

C66H81N21O6 — CID 159632845

IUPAC3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3S)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one
SMILESC=C(NC1CCN(C)C1=O)c1cnn2c(NC)cc(Nc3ccccc3OCC)nc12.C=C(N[C@@H]1CCN(C)C1=O)c1cnn2c(NC)cc(Nc3ccccc3OCC)nc12.C=C(N[C@H]1CCN(C)C1=O)c1cnn2c(NC)cc(Nc3ccccc3OCC)nc12
InChIInChI=1S/3C22H27N7O2/c3*1-5-31-18-9-7-6-8-16(18)26-19-12-20(23-3)29-21(27-19)15(13-24-29)14(2)25-17-10-11-28(4)22(17)30/h3*6-9,12-13,17,23,25H,2,5,10-11H2,1,3-4H3,(H,26,27)/t2*17-;/m10./s1
InChIKeyMPIRRXKMYBPEBJ-PUTKXPNSSA-N
MW1264.51 g/mol
LogP8.11
Rot. Bonds24

About 3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3S)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one

3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3S)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one (PubChem CID 159632845) has the molecular formula C66H81N21O6 and a molecular weight of 1264.51 g/mol. Its IUPAC name is 3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3S)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3S)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one
PubChem CID159632845
Molecular FormulaC66H81N21O6
Molecular Weight1264.51 g/mol
Exact Mass1263.67
IUPAC Name3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3S)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one
SMILESC=C(NC1CCN(C)C1=O)c1cnn2c(NC)cc(Nc3ccccc3OCC)nc12.C=C(N[C@@H]1CCN(C)C1=O)c1cnn2c(NC)cc(Nc3ccccc3OCC)nc12.C=C(N[C@H]1CCN(C)C1=O)c1cnn2c(NC)cc(Nc3ccccc3OCC)nc12
InChIInChI=1S/3C22H27N7O2/c3*1-5-31-18-9-7-6-8-16(18)26-19-12-20(23-3)29-21(27-19)15(13-24-29)14(2)25-17-10-11-28(4)22(17)30/h3*6-9,12-13,17,23,25H,2,5,10-11H2,1,3-4H3,(H,26,27)/t2*17-;/m10./s1
InChIKeyMPIRRXKMYBPEBJ-PUTKXPNSSA-N
XLogP8.11
TPSA287.46 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001264.51
LogP ≤ 58.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Analyze 3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3S)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one with MolForge

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Related Compounds

5-(2-methoxyanilino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146451094
N-cyclopropyl-5-[2-[[2-[[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]cyclopropyl]methoxy]anilino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 155058590
5-Fluoro-19-[[16-(methylamino)-11-oxo-2,5,10,14,15,18-hexaza-6-azoniatetracyclo[10.5.2.13,6.015,19]icosa-1(18),3,6(20),12(19),13,16-hexaen-5-yl]methylamino]-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.03,8.018,22]docosa-1(21),3(8),4,6,15(22),16,19-heptaen-14-one
CID 155701222
2-cyclohexyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;bis(2-propyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine);2-[4-[4-(trifluoromethoxy)anilino]pyrazolo[3,4-d]pyrimidin-2-yl]acetamide
CID 157861451
N-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-[(2,2-dimethyl-1,3-benzodioxol-4-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]propanamide;N-[5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]butanamide
CID 159076309
(2R)-1-[6-[5-amino-3-(4-fluoroanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-[5-amino-3-(4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
CID 159892956
5-[3,5-difluoro-2-[2-[[3-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-5-(2-methoxyanilino)pyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]anilino]-N-(3-hydroxy-2,2-dimethylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167050334
7-N-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;7-N-[2-[4-[5-(2-methoxyethoxy)pyrimidin-2-yl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-[2-(trideuteriomethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;7-N-methyl-2-(1,3-oxazol-2-yl)-7-N-[2-[4-[4-[2-(trifluoromethoxy)ethoxy]phenyl]piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
CID 167557206
N-[3-(difluoromethyl)-1-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxypiperidin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 169120474
N-[3-(difluoromethyl)-1-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]oxy-3,3-difluoropiperidin-1-yl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 169120684
(8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(3-morpholin-4-ylpropyl)-7,10,13,18,19,26-hexazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
CID 170444828
(8S,11S)-10-[1-(4-fluoro-2-methoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-18-methyl-13-(3-morpholin-4-ylpropyl)-5,7,10,13,18,19,26-heptazapentacyclo[15.6.1.12,6.18,11.020,24]hexacosa-1(23),2(26),3,5,17(24),19,21-heptaen-12-one
CID 170611375

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3S)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3S)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one (CID 159632845) is 3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3S)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3S)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3S)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one is C=C(NC1CCN(C)C1=O)c1cnn2c(NC)cc(Nc3ccccc3OCC)nc12.C=C(N[C@@H]1CCN(C)C1=O)c1cnn2c(NC)cc(Nc3ccccc3OCC)nc12.C=C(N[C@H]1CCN(C)C1=O)c1cnn2c(NC)cc(Nc3ccccc3OCC)nc12.
What is the InChIKey of 3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3S)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one?
The InChIKey is MPIRRXKMYBPEBJ-PUTKXPNSSA-N. The full InChI is InChI=1S/3C22H27N7O2/c3*1-5-31-18-9-7-6-8-16(18)26-19-12-20(23-3)29-21(27-19)15(13-24-29)14(2)25-17-10-11-28(4)22(17)30/h3*6-9,12-13,17,23,25H,2,5,10-11H2,1,3-4H3,(H,26,27)/t2*17-;/m10./s1.
What are the key properties of 3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3S)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one?
3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3S)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one has a molecular weight of 1264.51 g/mol, XLogP of 8.11, 24 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3R)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3S)-3-[1-[5-(2-ethoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 159632845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).