bis(3-amino-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyridin-2-one);tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride

C93H128Cl3F4N27O14 — CID 157147280

IUPACbis(3-amino-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyridin-2-one);tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride
SMILESCNc1cc(Nc2cccn([C@@H]3CCN(CCF)C3)c2=O)nc2c(C(=O)NC3CC[C@H]3OC)cnn12.CO[C@@H]1CCC1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn([C@@H]4CCN(CCF)C4)c3=O)nc12.CO[C@H]1CCC1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.Cl.Cl.Nc1cccn([C@@H]2CCN(CCF)C2)c1=O.Nc1cccn([C@@H]2CCN(CCF)C2)c1=O
InChIInChI=1S/C29H39FN8O5.C24H31FN8O3.C18H24ClN5O4.2C11H16FN3O.2ClH/c1-29(2,3)43-28(41)35(4)24-15-23(32-21-7-6-12-37(27(21)40)18-10-13-36(17-18)14-11-30)34-25-19(16-31-38(24)25)26(39)33-20-8-9-22(20)42-5;1-26-21-12-20(28-18-4-3-9-32(24(18)35)15-7-10-31(14-15)11-8-25)30-22-16(13-27-33(21)22)23(34)29-17-5-6-19(17)36-2;1-18(2,3)28-17(26)23(4)14-8-13(19)22-15-10(9-20-24(14)15)16(25)21-11-6-7-12(11)27-5;2*12-4-7-14-6-3-9(8-14)15-5-1-2-10(13)11(15)16;;/h6-7,12,15-16,18,20,22H,8-11,13-14,17H2,1-5H3,(H,32,34)(H,33,39);3-4,9,12-13,15,17,19,26H,5-8,10-11,14H2,1-2H3,(H,28,30)(H,29,34);8-9,11-12H,6-7H2,1-5H3,(H,21,25);2*1-2,5,9H,3-4,6-8,13H2;2*1H/t18-,20?,22-;15-,17?,19-;11?,12-;2*9-;;/m11011../s1
InChIKeyOPTGDWRUXWELMN-AZVKGDQMSA-N
MW2030.57 g/mol
LogP9.73
Rot. Bonds28

About bis(3-amino-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyridin-2-one);tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride

bis(3-amino-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyridin-2-one);tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride (PubChem CID 157147280) has the molecular formula C93H128Cl3F4N27O14 and a molecular weight of 2030.57 g/mol. Its IUPAC name is bis(3-amino-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyridin-2-one);tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Namebis(3-amino-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyridin-2-one);tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride
PubChem CID157147280
Molecular FormulaC93H128Cl3F4N27O14
Molecular Weight2030.57 g/mol
Exact Mass2027.91
IUPAC Namebis(3-amino-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyridin-2-one);tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride
SMILESCNc1cc(Nc2cccn([C@@H]3CCN(CCF)C3)c2=O)nc2c(C(=O)NC3CC[C@H]3OC)cnn12.CO[C@@H]1CCC1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn([C@@H]4CCN(CCF)C4)c3=O)nc12.CO[C@H]1CCC1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.Cl.Cl.Nc1cccn([C@@H]2CCN(CCF)C2)c1=O.Nc1cccn([C@@H]2CCN(CCF)C2)c1=O
InChIInChI=1S/C29H39FN8O5.C24H31FN8O3.C18H24ClN5O4.2C11H16FN3O.2ClH/c1-29(2,3)43-28(41)35(4)24-15-23(32-21-7-6-12-37(27(21)40)18-10-13-36(17-18)14-11-30)34-25-19(16-31-38(24)25)26(39)33-20-8-9-22(20)42-5;1-26-21-12-20(28-18-4-3-9-32(24(18)35)15-7-10-31(14-15)11-8-25)30-22-16(13-27-33(21)22)23(34)29-17-5-6-19(17)36-2;1-18(2,3)28-17(26)23(4)14-8-13(19)22-15-10(9-20-24(14)15)16(25)21-11-6-7-12(11)27-5;2*12-4-7-14-6-3-9(8-14)15-5-1-2-10(13)11(15)16;;/h6-7,12,15-16,18,20,22H,8-11,13-14,17H2,1-5H3,(H,32,34)(H,33,39);3-4,9,12-13,15,17,19,26H,5-8,10-11,14H2,1-2H3,(H,28,30)(H,29,34);8-9,11-12H,6-7H2,1-5H3,(H,21,25);2*1-2,5,9H,3-4,6-8,13H2;2*1H/t18-,20?,22-;15-,17?,19-;11?,12-;2*9-;;/m11011../s1
InChIKeyOPTGDWRUXWELMN-AZVKGDQMSA-N
XLogP9.73
TPSA453.73 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds28
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002030.57
LogP ≤ 59.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Analyze bis(3-amino-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyridin-2-one);tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride with MolForge

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Related Compounds

bis(3-amino-1-(3,3-difluorocyclobutyl)pyridin-2-one);tert-butyl N-[5-chloro-3-[[(2R)-2-methoxycyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclopropyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]carbamate;3,3-difluorocyclobutan-1-amine;1-(3,3-difluorocyclobutyl)-2-oxopyridine-3-carboxylic acid;5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(2R)-2-methoxycyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;methane;methyl 1-(3,3-difluorocyclobutyl)-2-oxopyridine-3-carboxylate;methyl 2-oxopyran-3-carboxylate
CID 157697658
5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(3R,4R)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 160680055
bis(3-amino-1-[(3S,4S)-3-methoxyoxan-4-yl]pyridin-2-one);3-amino-1-[(3R,4R)-3-methoxyoxan-4-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-[(2,2-difluorocyclobutyl)carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[(2,2-difluorocyclobutyl)carbamoyl]-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-(2,2-difluorocyclobutyl)-5-[[1-[(3S,4S)-3-methoxyoxan-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 161210319
5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[[1-(3,3-difluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 162132592
5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[[1-(3-fluorocyclobutyl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157103801
3-amino-5-chloro-1-(oxan-3-yl)pyridin-2-one;tert-butyl N-[5-chloro-3-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[5-chloro-1-(oxan-3-yl)-2-oxo-3-pyridinyl]amino]-3-[[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[[5-chloro-1-(oxan-3-yl)-2-oxo-3-pyridinyl]amino]-7-(methylamino)-N-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-amine
CID 157493345
5-[[1-[(3R)-1-(2-fluoroethyl)piperidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(1R,2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-(2-methoxycyclobutyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[[1-[(1S,2S)-2-hydroxycyclobutyl]-2-oxo-3-pyridinyl]amino]-N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S,2S)-2-methoxycyclobutyl]-5-[[1-[(1S,2R)-2-methoxycyclohexyl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157521453
tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(2S)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]methanimidoyl iodide
CID 157529249
3-amino-1-propan-2-ylpyridin-2-one;ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate);7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;trans-(1R,2S)-2-amino-1-methylcyclobutan-1-ol
CID 157621773
5-[[5-chloro-1-[(3R)-1-methylpiperidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[[5-chloro-1-(1-methylpiperidin-3-yl)-2-oxo-3-pyridinyl]amino]-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[[5-chloro-1-[(3R)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[[5-chloro-1-[(3S)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]-N-cyclopropyl-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[[1-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158186605
3-amino-1-[(3S)-oxan-3-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-[[(3R)-3-hydroxycyclopentyl]carbamoyl]-5-[[1-[(3S)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-[(3R)-3-hydroxycyclopentyl]-7-(methylamino)-5-[[1-[(3S)-oxan-3-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158243707
3-amino-1-[1-(2-fluoroethyl)piperidin-4-yl]pyridin-2-one;tert-butyl N-[5-chloro-3-(cyclopropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[3-(cyclopropylcarbamoyl)-5-[[1-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;N-cyclopropyl-5-[[1-[1-(2-fluoroethyl)piperidin-4-yl]-2-oxo-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158450051

Frequently Asked Questions

What is the IUPAC name of bis(3-amino-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyridin-2-one);tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride?
The IUPAC name of bis(3-amino-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyridin-2-one);tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride (CID 157147280) is bis(3-amino-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyridin-2-one);tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride.
What is the SMILES notation for bis(3-amino-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyridin-2-one);tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride?
The canonical SMILES for bis(3-amino-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyridin-2-one);tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride is CNc1cc(Nc2cccn([C@@H]3CCN(CCF)C3)c2=O)nc2c(C(=O)NC3CC[C@H]3OC)cnn12.CO[C@@H]1CCC1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn([C@@H]4CCN(CCF)C4)c3=O)nc12.CO[C@H]1CCC1NC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.Cl.Cl.Nc1cccn([C@@H]2CCN(CCF)C2)c1=O.Nc1cccn([C@@H]2CCN(CCF)C2)c1=O.
What is the InChIKey of bis(3-amino-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyridin-2-one);tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride?
The InChIKey is OPTGDWRUXWELMN-AZVKGDQMSA-N. The full InChI is InChI=1S/C29H39FN8O5.C24H31FN8O3.C18H24ClN5O4.2C11H16FN3O.2ClH/c1-29(2,3)43-28(41)35(4)24-15-23(32-21-7-6-12-37(27(21)40)18-10-13-36(17-18)14-11-30)34-25-19(16-31-38(24)25)26(39)33-20-8-9-22(20)42-5;1-26-21-12-20(28-18-4-3-9-32(24(18)35)15-7-10-31(14-15)11-8-25)30-22-16(13-27-33(21)22)23(34)29-17-5-6-19(17)36-2;1-18(2,3)28-17(26)23(4)14-8-13(19)22-15-10(9-20-24(14)15)16(25)21-11-6-7-12(11)27-5;2*12-4-7-14-6-3-9(8-14)15-5-1-2-10(13)11(15)16;;/h6-7,12,15-16,18,20,22H,8-11,13-14,17H2,1-5H3,(H,32,34)(H,33,39);3-4,9,12-13,15,17,19,26H,5-8,10-11,14H2,1-2H3,(H,28,30)(H,29,34);8-9,11-12H,6-7H2,1-5H3,(H,21,25);2*1-2,5,9H,3-4,6-8,13H2;2*1H/t18-,20?,22-;15-,17?,19-;11?,12-;2*9-;;/m11011../s1.
What are the key properties of bis(3-amino-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyridin-2-one);tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride?
bis(3-amino-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyridin-2-one);tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride has a molecular weight of 2030.57 g/mol, XLogP of 9.73, 28 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-amino-1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]pyridin-2-one);tert-butyl N-[5-chloro-3-[[(2S)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;tert-butyl N-[5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-3-[[(2R)-2-methoxycyclobutyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate;5-[[1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-2-oxo-3-pyridinyl]amino]-N-[(2R)-2-methoxycyclobutyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 157147280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).