2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C29H32N6O4S — CID 25161306

About 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 25161306) has the molecular formula C29H32N6O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 25161306
• Molecular Formula: C29H32N6O4S
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.22
• IUPAC Name: 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: Cc1cc(-c2cc(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4cc[nH]c4n3)c(OC(C)C)cc2C)on1
• InChI: InChI=1S/C29H32N6O4S/c1-16(2)38-25-13-18(5)21(24-14-19(6)35-39-24)15-23(25)32-29-33-27-20(11-12-30-27)28(34-29)31-22-9-7-8-10-26(22)40(36,37)17(3)4/h7-17H,1-6H3,(H3,30,31,32,33,34)
• InChIKey: BBXVGFFTJQTOKP-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 135.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 25161306) is 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1cc(-c2cc(Nc3nc(Nc4ccccc4S(=O)(=O)C(C)C)c4cc[nH]c4n3)c(OC(C)C)cc2C)on1.

What is the InChIKey of 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is BBXVGFFTJQTOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4S/c1-16(2)38-25-13-18(5)21(24-14-19(6)35-39-24)15-23(25)32-29-33-27-20(11-12-30-27)28(34-29)31-22-9-7-8-10-26(22)40(36,37)17(3)4/h7-17H,1-6H3,(H3,30,31,32,33,34).

What are the key properties of 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 560.68 g/mol, XLogP of 6.69, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 25161306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).