tert-butyl 4-(4-methoxy-2,6-dimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C37H44N8O4 — CID 158343960

About tert-butyl 4-(4-methoxy-2,6-dimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

tert-butyl 4-(4-methoxy-2,6-dimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 158343960) has the molecular formula C37H44N8O4 and a molecular weight of 664.81 g/mol. Its IUPAC name is tert-butyl 4-(4-methoxy-2,6-dimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 4-(4-methoxy-2,6-dimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 158343960
• Molecular Formula: C37H44N8O4
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.35
• IUPAC Name: tert-butyl 4-(4-methoxy-2,6-dimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: COc1cc(C)c(Nc2nc(C)nc3[nH]ccc23)c(C)c1.COc1cc(C)c(Nc2nc(C)nc3c2ccn3C(=O)OC(C)(C)C)c(C)c1
• InChI: InChI=1S/C21H26N4O3.C16H18N4O/c1-12-10-15(27-7)11-13(2)17(12)24-18-16-8-9-25(19(16)23-14(3)22-18)20(26)28-21(4,5)6;1-9-7-12(21-4)8-10(2)14(9)20-16-13-5-6-17-15(13)18-11(3)19-16/h8-11H,1-7H3,(H,22,23,24);5-8H,1-4H3,(H2,17,18,19,20)
• InChIKey: GRMRGYYVSXQKDD-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 141.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methoxy-2,6-dimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl 4-(4-methoxy-2,6-dimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 158343960) is tert-butyl 4-(4-methoxy-2,6-dimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl 4-(4-methoxy-2,6-dimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl 4-(4-methoxy-2,6-dimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1cc(C)c(Nc2nc(C)nc3[nH]ccc23)c(C)c1.COc1cc(C)c(Nc2nc(C)nc3c2ccn3C(=O)OC(C)(C)C)c(C)c1.

What is the InChIKey of tert-butyl 4-(4-methoxy-2,6-dimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is GRMRGYYVSXQKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.C16H18N4O/c1-12-10-15(27-7)11-13(2)17(12)24-18-16-8-9-25(19(16)23-14(3)22-18)20(26)28-21(4,5)6;1-9-7-12(21-4)8-10(2)14(9)20-16-13-5-6-17-15(13)18-11(3)19-16/h8-11H,1-7H3,(H,22,23,24);5-8H,1-4H3,(H2,17,18,19,20).

What are the key properties of tert-butyl 4-(4-methoxy-2,6-dimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

tert-butyl 4-(4-methoxy-2,6-dimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 664.81 g/mol, XLogP of 8.53, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-methoxy-2,6-dimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158343960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).