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

C33H38N8O3S — CID 118139087

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
SMILESCc1cc(-c2ncnc3[nH]c(-c4cnn5c4CN(C(=O)OC(C)(C)C)CC5)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C33H38N8O3S/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/h8-9,12-13,15-16,18H,10-11,14,17H2,1-7H3,(H,34,42)(H,36,37,39)
InChIKeyZXQWJVZIUYUWOZ-UHFFFAOYSA-N
MW626.79 g/mol
LogP6.23
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

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 (PubChem CID 118139087) has the molecular formula C33H38N8O3S and a molecular weight of 626.79 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.

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
PubChem CID118139087
Molecular FormulaC33H38N8O3S
Molecular Weight626.79 g/mol
Exact Mass626.28
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
SMILESCc1cc(-c2ncnc3[nH]c(-c4cnn5c4CN(C(=O)OC(C)(C)C)CC5)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C33H38N8O3S/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/h8-9,12-13,15-16,18H,10-11,14,17H2,1-7H3,(H,34,42)(H,36,37,39)
InChIKeyZXQWJVZIUYUWOZ-UHFFFAOYSA-N
XLogP6.23
TPSA130.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.79
LogP ≤ 56.23
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 with MolForge

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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?
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 (CID 118139087) 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.
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?
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 is Cc1cc(-c2ncnc3[nH]c(-c4cnn5c4CN(C(=O)OC(C)(C)C)CC5)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.
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?
The InChIKey is ZXQWJVZIUYUWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N8O3S/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/h8-9,12-13,15-16,18H,10-11,14,17H2,1-7H3,(H,34,42)(H,36,37,39).
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?
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 has a molecular weight of 626.79 g/mol, XLogP of 6.23, 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 is sourced from PubChem (CID 118139087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).