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

C₂₈H₃₁ClN₈OS — CID 118139297

About 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

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 (PubChem CID 118139297) has the molecular formula C₂₈H₃₁ClN₈OS and a molecular weight of 563.13 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118139297
• Molecular Formula: C₂₈H₃₁ClN₈OS
• Molecular Weight: 563.13 g/mol
• Exact Mass: 562.20
• IUPAC Name: 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
• SMILES: Cc1cc(-c2ncnc3[nH]c(-c4cnn5c4CNCC5)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.Cl
• InChI: InChI=1S/C28H30N8OS.ClH/c1-16-9-17(5-6-18(16)11-30-26(37)23-14-31-27(38-23)28(2,3)4)24-19-10-21(35-25(19)33-15-32-24)20-12-34-36-8-7-29-13-22(20)36;/h5-6,9-10,12,14-15,29H,7-8,11,13H2,1-4H3,(H,30,37)(H,32,33,35);1H
• InChIKey: OHBRWBMSRHITAY-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 113.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.13
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(-c2ncnc3[nH]c(-c4cnn5c4CNCC5)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.Cl.

What is the InChIKey of 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?

The InChIKey is OHBRWBMSRHITAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8OS.ClH/c1-16-9-17(5-6-18(16)11-30-26(37)23-14-31-27(38-23)28(2,3)4)24-19-10-21(35-25(19)33-15-32-24)20-12-34-36-8-7-29-13-22(20)36;/h5-6,9-10,12,14-15,29H,7-8,11,13H2,1-4H3,(H,30,37)(H,32,33,35);1H.

What are the key properties of 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?

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 has a molecular weight of 563.13 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118139297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118139297 — identifiers, structure, computed properties (public domain)

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