2-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-6-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C31H38N6O2S — CID 118964350

About 2-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-6-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

2-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-6-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118964350) has the molecular formula C31H38N6O2S and a molecular weight of 558.75 g/mol. Its IUPAC name is 2-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-6-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-6-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 118964350
• Molecular Formula: C31H38N6O2S
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.28
• IUPAC Name: 2-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-6-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Cc1cc2c(Nc3ccccc3S(=O)C(C)C)nc(N3c4cc(C)c(C5CCN(C)CC5)cc4OC3C)nc2[nH]1
• InChI: InChI=1S/C31H38N6O2S/c1-18(2)40(38)28-10-8-7-9-25(28)33-30-24-16-20(4)32-29(24)34-31(35-30)37-21(5)39-27-17-23(19(3)15-26(27)37)22-11-13-36(6)14-12-22/h7-10,15-18,21-22H,11-14H2,1-6H3,(H2,32,33,34,35)
• InChIKey: KDFBGRLWDIMNBK-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-6-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-6-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118964350) is 2-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-6-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-6-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-6-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cc2c(Nc3ccccc3S(=O)C(C)C)nc(N3c4cc(C)c(C5CCN(C)CC5)cc4OC3C)nc2[nH]1.

What is the InChIKey of 2-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-6-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is KDFBGRLWDIMNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O2S/c1-18(2)40(38)28-10-8-7-9-25(28)33-30-24-16-20(4)32-29(24)34-31(35-30)37-21(5)39-27-17-23(19(3)15-26(27)37)22-11-13-36(6)14-12-22/h7-10,15-18,21-22H,11-14H2,1-6H3,(H2,32,33,34,35).

What are the key properties of 2-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-6-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

2-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-6-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 558.75 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-6-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118964350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).