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

C39H48N8O4 — CID 158974280

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

tert-butyl 4-(4-methoxy-N,2,6-trimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 158974280) has the molecular formula C39H48N8O4 and a molecular weight of 692.87 g/mol. Its IUPAC name is tert-butyl 4-(4-methoxy-N,2,6-trimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 4-(4-methoxy-N,2,6-trimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 158974280
• Molecular Formula: C39H48N8O4
• Molecular Weight: 692.87 g/mol
• Exact Mass: 692.38
• IUPAC Name: tert-butyl 4-(4-methoxy-N,2,6-trimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: COc1cc(C)c(N(C)c2nc(C)nc3[nH]ccc23)c(C)c1.COc1cc(C)c(N(C)c2nc(C)nc3c2ccn3C(=O)OC(C)(C)C)c(C)c1
• InChI: InChI=1S/C22H28N4O3.C17H20N4O/c1-13-11-16(28-8)12-14(2)18(13)25(7)19-17-9-10-26(20(17)24-15(3)23-19)21(27)29-22(4,5)6;1-10-8-13(22-5)9-11(2)15(10)21(4)17-14-6-7-18-16(14)19-12(3)20-17/h9-12H,1-8H3;6-9H,1-5H3,(H,18,19,20)
• InChIKey: JOEOUDUNATXXGI-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 123.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.87
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-(4-methoxy-N,2,6-trimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 158974280) is tert-butyl 4-(4-methoxy-N,2,6-trimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for tert-butyl 4-(4-methoxy-N,2,6-trimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1cc(C)c(N(C)c2nc(C)nc3[nH]ccc23)c(C)c1.COc1cc(C)c(N(C)c2nc(C)nc3c2ccn3C(=O)OC(C)(C)C)c(C)c1.

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

The InChIKey is JOEOUDUNATXXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3.C17H20N4O/c1-13-11-16(28-8)12-14(2)18(13)25(7)19-17-9-10-26(20(17)24-15(3)23-19)21(27)29-22(4,5)6;1-10-8-13(22-5)9-11(2)15(10)21(4)17-14-6-7-18-16(14)19-12(3)20-17/h9-12H,1-8H3;6-9H,1-5H3,(H,18,19,20).

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

tert-butyl 4-(4-methoxy-N,2,6-trimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 692.87 g/mol, XLogP of 8.58, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-methoxy-N,2,6-trimethylanilino)-2-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate;N-(4-methoxy-2,6-dimethylphenyl)-N,2-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158974280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).