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;ethane;molecular hydrogen

C35H48N8O3S — CID 144863102

IUPACtert-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;ethane;molecular hydrogen
SMILESCC.Cc1cc(-c2ncnc3[nH]c(-c4cnn5c4CN(C(=O)OC(C)(C)C)CC5)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.[H][H].[H][H]
InChIInChI=1S/C33H38N8O3S.C2H6.2H2/c1-19-12-20(8-9-21(19)14-34-29(42)26-16-35-30(45-26)32(2,3)4)27-22-13-24(39-28(22)37-18-36-27)23-15-38-41-11-10-40(17-25(23)41)31(43)44-33(5,6)7;1-2;;/h8-9,12-13,15-16,18H,10-11,14,17H2,1-7H3,(H,34,42)(H,36,37,39);1-2H3;2*1H
InChIKeyDGLOCOOATZYWMK-UHFFFAOYSA-N
MW660.89 g/mol
LogP7.75
Rot. Bonds5

About 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;ethane;molecular hydrogen

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;ethane;molecular hydrogen (PubChem CID 144863102) has the molecular formula C35H48N8O3S and a molecular weight of 660.89 g/mol. Its IUPAC name is 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;ethane;molecular hydrogen.

Molecular Properties

Compound Nametert-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;ethane;molecular hydrogen
PubChem CID144863102
Molecular FormulaC35H48N8O3S
Molecular Weight660.89 g/mol
Exact Mass660.36
IUPAC Nametert-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;ethane;molecular hydrogen
SMILESCC.Cc1cc(-c2ncnc3[nH]c(-c4cnn5c4CN(C(=O)OC(C)(C)C)CC5)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.[H][H].[H][H]
InChIInChI=1S/C33H38N8O3S.C2H6.2H2/c1-19-12-20(8-9-21(19)14-34-29(42)26-16-35-30(45-26)32(2,3)4)27-22-13-24(39-28(22)37-18-36-27)23-15-38-41-11-10-40(17-25(23)41)31(43)44-33(5,6)7;1-2;;/h8-9,12-13,15-16,18H,10-11,14,17H2,1-7H3,(H,34,42)(H,36,37,39);1-2H3;2*1H
InChIKeyDGLOCOOATZYWMK-UHFFFAOYSA-N
XLogP7.75
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.89
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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;ethane;molecular hydrogen with MolForge

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Related Compounds

2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 91809176
2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 134396216
2-tert-butyl-N-[[2-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 162644958
N-(6-(4-(4-fluorophenyl)-1,2-dimethyl-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)-2-(pyridin-4-yl)thiazole-5-carboxamide
CID 118538859
US10913735, Example 13
CID 135262677
US10913735, Example 14
CID 135279677
(5-(4-((4-(1H-pyrazol-4-yl)phenyl)amino)pyrimidin-2-yl)isoindolin-2-yl)(5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c] pyridin-2-yl)methanone
CID 137387823
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]-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 68761449
[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
CID 71205798
[3-fluoro-4-(1,3-thiazol-2-yl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
CID 71205956
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]-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
CID 140591066
[(4R)-4-isoquinolin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,3-thiazol-5-yl]methanone
CID 169166460

Frequently Asked Questions

What is the IUPAC name of 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;ethane;molecular hydrogen?
The IUPAC name of 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;ethane;molecular hydrogen (CID 144863102) is 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;ethane;molecular hydrogen.
What is the SMILES notation for 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;ethane;molecular hydrogen?
The canonical SMILES for 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;ethane;molecular hydrogen is CC.Cc1cc(-c2ncnc3[nH]c(-c4cnn5c4CN(C(=O)OC(C)(C)C)CC5)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.[H][H].[H][H].
What is the InChIKey of 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;ethane;molecular hydrogen?
The InChIKey is DGLOCOOATZYWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O3S.C2H6.2H2/c1-19-12-20(8-9-21(19)14-34-29(42)26-16-35-30(45-26)32(2,3)4)27-22-13-24(39-28(22)37-18-36-27)23-15-38-41-11-10-40(17-25(23)41)31(43)44-33(5,6)7;1-2;;/h8-9,12-13,15-16,18H,10-11,14,17H2,1-7H3,(H,34,42)(H,36,37,39);1-2H3;2*1H.
What are the key properties of 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;ethane;molecular hydrogen?
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;ethane;molecular hydrogen has a molecular weight of 660.89 g/mol, XLogP of 7.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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;ethane;molecular hydrogen is sourced from PubChem (CID 144863102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).