4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine

C35H41N7O3S — CID 149422978

About 4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 149422978) has the molecular formula C35H41N7O3S and a molecular weight of 639.83 g/mol. Its IUPAC name is 4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 149422978
• Molecular Formula: C35H41N7O3S
• Molecular Weight: 639.83 g/mol
• Exact Mass: 639.30
• IUPAC Name: 4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1ccc(CN2CCc3c(Nc4ccccc4SNC4CCC4)nc(Nc4ccc(N5CCOCC5)cc4OC)nc32)cc1
• InChI: InChI=1S/C35H41N7O3S/c1-43-27-13-10-24(11-14-27)23-42-17-16-28-33(36-30-8-3-4-9-32(30)46-40-25-6-5-7-25)38-35(39-34(28)42)37-29-15-12-26(22-31(29)44-2)41-18-20-45-21-19-41/h3-4,8-15,22,25,40H,5-7,16-21,23H2,1-2H3,(H2,36,37,38,39)
• InChIKey: YTNSVEARDZWIEO-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 96.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.83
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 149422978) is 4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1ccc(CN2CCc3c(Nc4ccccc4SNC4CCC4)nc(Nc4ccc(N5CCOCC5)cc4OC)nc32)cc1.

What is the InChIKey of 4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is YTNSVEARDZWIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7O3S/c1-43-27-13-10-24(11-14-27)23-42-17-16-28-33(36-30-8-3-4-9-32(30)46-40-25-6-5-7-25)38-35(39-34(28)42)37-29-15-12-26(22-31(29)44-2)41-18-20-45-21-19-41/h3-4,8-15,22,25,40H,5-7,16-21,23H2,1-2H3,(H2,36,37,38,39).

What are the key properties of 4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 639.83 g/mol, XLogP of 6.53, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(cyclobutylamino)sulfanylphenyl]-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7-[(4-methoxyphenyl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 149422978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).