5-(2-methoxyanilino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium

C47H56N14O10S — CID 159964611

IUPAC5-(2-methoxyanilino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium
SMILESCN1CC[C@@H]([NH3+])C1=O.CNc1cc(Nc2ccccc2OC)nc2c(C(=O)N[C@@H]3CCN(C)C3=O)cnn12.CNc1cc(Nc2ccccc2OC)nc2c(C(=O)O)cnn12.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C20H23N7O3.C15H15N5O3.C7H8O3S.C5H10N2O/c1-21-17-10-16(23-13-6-4-5-7-15(13)30-3)25-18-12(11-22-27(17)18)19(28)24-14-8-9-26(2)20(14)29;1-16-13-7-12(18-10-5-3-4-6-11(10)23-2)19-14-9(15(21)22)8-17-20(13)14;1-6-2-4-7(5-3-6)11(8,9)10;1-7-3-2-4(6)5(7)8/h4-7,10-11,14,21H,8-9H2,1-3H3,(H,23,25)(H,24,28);3-8,16H,1-2H3,(H,18,19)(H,21,22);2-5H,1H3,(H,8,9,10);4H,2-3,6H2,1H3/t14-;;;4-/m1..1/s1
InChIKeyOBDVXWQZTRXPEN-SXQOAHQVSA-N
MW1009.12 g/mol
LogP3.06
Rot. Bonds12

About 5-(2-methoxyanilino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium

5-(2-methoxyanilino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium (PubChem CID 159964611) has the molecular formula C47H56N14O10S and a molecular weight of 1009.12 g/mol. Its IUPAC name is 5-(2-methoxyanilino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium.

Molecular Properties

Compound Name5-(2-methoxyanilino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium
PubChem CID159964611
Molecular FormulaC47H56N14O10S
Molecular Weight1009.12 g/mol
Exact Mass1008.40
IUPAC Name5-(2-methoxyanilino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium
SMILESCN1CC[C@@H]([NH3+])C1=O.CNc1cc(Nc2ccccc2OC)nc2c(C(=O)N[C@@H]3CCN(C)C3=O)cnn12.CNc1cc(Nc2ccccc2OC)nc2c(C(=O)O)cnn12.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C20H23N7O3.C15H15N5O3.C7H8O3S.C5H10N2O/c1-21-17-10-16(23-13-6-4-5-7-15(13)30-3)25-18-12(11-22-27(17)18)19(28)24-14-8-9-26(2)20(14)29;1-16-13-7-12(18-10-5-3-4-6-11(10)23-2)19-14-9(15(21)22)8-17-20(13)14;1-6-2-4-7(5-3-6)11(8,9)10;1-7-3-2-4(6)5(7)8/h4-7,10-11,14,21H,8-9H2,1-3H3,(H,23,25)(H,24,28);3-8,16H,1-2H3,(H,18,19)(H,21,22);2-5H,1H3,(H,8,9,10);4H,2-3,6H2,1H3/t14-;;;4-/m1..1/s1
InChIKeyOBDVXWQZTRXPEN-SXQOAHQVSA-N
XLogP3.06
TPSA318.82 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.12
LogP ≤ 53.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-(2-methoxyanilino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium with MolForge

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Related Compounds

4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylpyrazole-5-carboxylic acid;N-cyclopropyl-8-(methylamino)-6-[[1-methyl-5-(phenylcarbamoyl)pyrazol-4-yl]amino]imidazo[1,2-b]pyridazine-3-carboxamide
CID 157227815
3-[1-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3R)-3-[1-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one;(3S)-3-[1-[5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethenylamino]-1-methylpyrrolidin-2-one
CID 158151093
N-[2-[3-(2-(18F)fluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carboxamide;(18F)fluoromethane;N-[2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carboxamide;2-[3-[7-[[1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carbonyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 159582579
4-[[3-(Cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylic acid;methyl 4-[[3-(cyclopropylcarbamoyl)-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-6-yl]amino]-1-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
CID 161658730
3,4-dihydro-2H-chromen-8-amine;5-(3,4-dihydro-2H-chromen-8-ylamino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(3,4-dihydro-2H-chromen-8-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloro-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5,7-dichloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-(3,4-dihydro-2H-chromen-8-ylamino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium
CID 163983986

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyanilino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium?
The IUPAC name of 5-(2-methoxyanilino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium (CID 159964611) is 5-(2-methoxyanilino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium.
What is the SMILES notation for 5-(2-methoxyanilino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium?
The canonical SMILES for 5-(2-methoxyanilino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium is CN1CC[C@@H]([NH3+])C1=O.CNc1cc(Nc2ccccc2OC)nc2c(C(=O)N[C@@H]3CCN(C)C3=O)cnn12.CNc1cc(Nc2ccccc2OC)nc2c(C(=O)O)cnn12.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 5-(2-methoxyanilino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium?
The InChIKey is OBDVXWQZTRXPEN-SXQOAHQVSA-N. The full InChI is InChI=1S/C20H23N7O3.C15H15N5O3.C7H8O3S.C5H10N2O/c1-21-17-10-16(23-13-6-4-5-7-15(13)30-3)25-18-12(11-22-27(17)18)19(28)24-14-8-9-26(2)20(14)29;1-16-13-7-12(18-10-5-3-4-6-11(10)23-2)19-14-9(15(21)22)8-17-20(13)14;1-6-2-4-7(5-3-6)11(8,9)10;1-7-3-2-4(6)5(7)8/h4-7,10-11,14,21H,8-9H2,1-3H3,(H,23,25)(H,24,28);3-8,16H,1-2H3,(H,18,19)(H,21,22);2-5H,1H3,(H,8,9,10);4H,2-3,6H2,1H3/t14-;;;4-/m1..1/s1.
What are the key properties of 5-(2-methoxyanilino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium?
5-(2-methoxyanilino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium has a molecular weight of 1009.12 g/mol, XLogP of 3.06, 12 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyanilino)-7-(methylamino)-N-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium is sourced from PubChem (CID 159964611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).