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

C29H34N6O4S — CID 137152292

About 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2,7-dihydro-1H-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)-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 137152292) has the molecular formula C29H34N6O4S and a molecular weight of 562.70 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)-2,7-dihydro-1H-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)-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 137152292
• Molecular Formula: C29H34N6O4S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.24
• IUPAC Name: 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: Cc1cc(-c2cc(NC3N=C(Nc4ccccc4S(=O)(=O)C(C)C)c4cc[nH]c4N3)c(OC(C)C)cc2C)on1
• InChI: InChI=1S/C29H34N6O4S/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/h7-17,29-30,32-33H,1-6H3,(H,31,34)
• InChIKey: ZBPRVRAOWYQMNR-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 133.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
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)-2,7-dihydro-1H-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)-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 137152292) is 2-N-[4-methyl-5-(3-methyl-1,2-oxazol-5-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2,7-dihydro-1H-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)-2,7-dihydro-1H-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)-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1cc(-c2cc(NC3N=C(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)-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is ZBPRVRAOWYQMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4S/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/h7-17,29-30,32-33H,1-6H3,(H,31,34).

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)-2,7-dihydro-1H-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)-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 562.70 g/mol, XLogP of 5.94, 8 rotatable bonds, 4 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)-2,7-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 137152292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).