5-tert-butyl-N-[[4-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-2-carboxamide

C29H27N5O2S — CID 144863054

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

5-tert-butyl-N-[[4-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-2-carboxamide (PubChem CID 144863054) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[[4-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 144863054
• Molecular Formula: C29H27N5O2S
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.19
• IUPAC Name: 5-tert-butyl-N-[[4-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-2-carboxamide
• SMILES: Cc1cc(-c2ncnc3[nH]c(-c4ccc(C=O)cc4)cc23)ccc1CNC(=O)c1ncc(C(C)(C)C)s1
• InChI: InChI=1S/C29H27N5O2S/c1-17-11-20(9-10-21(17)13-30-27(36)28-31-14-24(37-28)29(2,3)4)25-22-12-23(34-26(22)33-16-32-25)19-7-5-18(15-35)6-8-19/h5-12,14-16H,13H2,1-4H3,(H,30,36)(H,32,33,34)
• InChIKey: XCSJKYSRZFPWBY-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-tert-butyl-N-[[4-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-2-carboxamide (CID 144863054) is 5-tert-butyl-N-[[4-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-2-carboxamide.

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

The canonical SMILES for 5-tert-butyl-N-[[4-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-2-carboxamide is Cc1cc(-c2ncnc3[nH]c(-c4ccc(C=O)cc4)cc23)ccc1CNC(=O)c1ncc(C(C)(C)C)s1.

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

The InChIKey is XCSJKYSRZFPWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S/c1-17-11-20(9-10-21(17)13-30-27(36)28-31-14-24(37-28)29(2,3)4)25-22-12-23(34-26(22)33-16-32-25)19-7-5-18(15-35)6-8-19/h5-12,14-16H,13H2,1-4H3,(H,30,36)(H,32,33,34).

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

5-tert-butyl-N-[[4-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-2-carboxamide has a molecular weight of 509.64 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[[4-[6-(4-formylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 144863054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).