tert-butyl 3-[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride

C63H71ClN14O4S2 — CID 158914002

IUPACtert-butyl 3-[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride
SMILESCc1cc(-c2ncnc3[nH]c(-c4cnn5c4CN(C(=O)OC(C)(C)C)CC5)cc23)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ncnc3[nH]c(-c4cnn5c4CNCC5)cc23)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cl
InChIInChI=1S/C34H39N7O3S.C29H31N7OS.ClH/c1-20-14-22(9-8-21(20)10-11-27(42)28-17-35-31(45-28)33(2,3)4)29-23-15-25(39-30(23)37-19-36-29)24-16-38-41-13-12-40(18-26(24)41)32(43)44-34(5,6)7;1-17-11-19(6-5-18(17)7-8-24(37)25-15-31-28(38-25)29(2,3)4)26-20-12-22(35-27(20)33-16-32-26)21-13-34-36-10-9-30-14-23(21)36;/h8-9,14-17,19H,10-13,18H2,1-7H3,(H,36,37,39);5-6,11-13,15-16,30H,7-10,14H2,1-4H3,(H,32,33,35);1H
InChIKeyMGWHNXBKOVHTNQ-UHFFFAOYSA-N
MW1187.94 g/mol
LogP13.01
Rot. Bonds12

About tert-butyl 3-[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride

tert-butyl 3-[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride (PubChem CID 158914002) has the molecular formula C63H71ClN14O4S2 and a molecular weight of 1187.94 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride
PubChem CID158914002
Molecular FormulaC63H71ClN14O4S2
Molecular Weight1187.94 g/mol
Exact Mass1186.49
IUPAC Nametert-butyl 3-[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride
SMILESCc1cc(-c2ncnc3[nH]c(-c4cnn5c4CN(C(=O)OC(C)(C)C)CC5)cc23)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ncnc3[nH]c(-c4cnn5c4CNCC5)cc23)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cl
InChIInChI=1S/C34H39N7O3S.C29H31N7OS.ClH/c1-20-14-22(9-8-21(20)10-11-27(42)28-17-35-31(45-28)33(2,3)4)29-23-15-25(39-30(23)37-19-36-29)24-16-38-41-13-12-40(18-26(24)41)32(43)44-34(5,6)7;1-17-11-19(6-5-18(17)7-8-24(37)25-15-31-28(38-25)29(2,3)4)26-20-12-22(35-27(20)33-16-32-26)21-13-34-36-10-9-30-14-23(21)36;/h8-9,14-17,19H,10-13,18H2,1-7H3,(H,36,37,39);5-6,11-13,15-16,30H,7-10,14H2,1-4H3,(H,32,33,35);1H
InChIKeyMGWHNXBKOVHTNQ-UHFFFAOYSA-N
XLogP13.01
TPSA220.27 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.94
LogP ≤ 513.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 3-[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride with MolForge

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Related Compounds

2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158690961
tert-butyl 2-[5-[4-[6-(3-acetyl-4-fluorophenyl)-5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 170245535
tert-butyl (2S)-2-[5-[4-[6-(3-carbamoyl-4-fluorophenyl)-5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 170248779
tert-butyl 2-[5-[4-[6-(3-carbamoyl-4-fluorophenyl)-5-[(1S)-1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-[1,3]thiazolo[4,5-b]pyridin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 170248781
[4-[12-Fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone;[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
CID 87113537
N-[(1S)-1-[5-(1H-indazol-5-yl)-1H-imidazol-2-yl]-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide;N-[(1S)-1-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-7-(methylamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 90120369
2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139027
tert-butyl 3-[4-[4-[[(2-tert-butyl-1,3-thiazole-5-carbonyl)amino]methyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 118139087
2-tert-butyl-N-[[2-methyl-4-[6-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139136
N-tert-butyl-N-[[2-methyl-4-[6-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139138
2-tert-butyl-N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139168
2-tert-butyl-N-[[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;hydrochloride
CID 118139297

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride?
The IUPAC name of tert-butyl 3-[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride (CID 158914002) is tert-butyl 3-[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride.
What is the SMILES notation for tert-butyl 3-[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride?
The canonical SMILES for tert-butyl 3-[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride is Cc1cc(-c2ncnc3[nH]c(-c4cnn5c4CN(C(=O)OC(C)(C)C)CC5)cc23)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ncnc3[nH]c(-c4cnn5c4CNCC5)cc23)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cl.
What is the InChIKey of tert-butyl 3-[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride?
The InChIKey is MGWHNXBKOVHTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O3S.C29H31N7OS.ClH/c1-20-14-22(9-8-21(20)10-11-27(42)28-17-35-31(45-28)33(2,3)4)29-23-15-25(39-30(23)37-19-36-29)24-16-38-41-13-12-40(18-26(24)41)32(43)44-34(5,6)7;1-17-11-19(6-5-18(17)7-8-24(37)25-15-31-28(38-25)29(2,3)4)26-20-12-22(35-27(20)33-16-32-26)21-13-34-36-10-9-30-14-23(21)36;/h8-9,14-17,19H,10-13,18H2,1-7H3,(H,36,37,39);5-6,11-13,15-16,30H,7-10,14H2,1-4H3,(H,32,33,35);1H.
What are the key properties of tert-butyl 3-[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride?
tert-butyl 3-[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride has a molecular weight of 1187.94 g/mol, XLogP of 13.01, 12 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 158914002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).