3-tert-butyl-N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide

C26H27N7O2 — CID 123538553

About 3-tert-butyl-N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide

3-tert-butyl-N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide (PubChem CID 123538553) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide
• PubChem CID: 123538553
• Molecular Formula: C26H27N7O2
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.22
• IUPAC Name: 3-tert-butyl-N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide
• SMILES: Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1CNC(=O)c1cc(C(C)(C)C)no1
• InChI: InChI=1S/C26H27N7O2/c1-15-8-16(6-7-17(15)11-27-25(34)21-10-22(32-35-21)26(2,3)4)23-19-9-20(18-12-30-33(5)13-18)31-24(19)29-14-28-23/h6-10,12-14H,11H2,1-5H3,(H,27,34)(H,28,29,31)
• InChIKey: JVVUSQMSKVBDQU-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 114.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-tert-butyl-N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide (CID 123538553) is 3-tert-butyl-N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 3-tert-butyl-N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for 3-tert-butyl-N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide is Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1CNC(=O)c1cc(C(C)(C)C)no1.

What is the InChIKey of 3-tert-butyl-N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide?

The InChIKey is JVVUSQMSKVBDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-15-8-16(6-7-17(15)11-27-25(34)21-10-22(32-35-21)26(2,3)4)23-19-9-20(18-12-30-33(5)13-18)31-24(19)29-14-28-23/h6-10,12-14H,11H2,1-5H3,(H,27,34)(H,28,29,31).

What are the key properties of 3-tert-butyl-N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide?

3-tert-butyl-N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 123538553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).