4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfinylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C27H26FN5O4S — CID 129257220

About 4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfinylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfinylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 129257220) has the molecular formula C27H26FN5O4S and a molecular weight of 535.60 g/mol. Its IUPAC name is 4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfinylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfinylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 129257220
• Molecular Formula: C27H26FN5O4S
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.17
• IUPAC Name: 4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfinylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COc1cc(S(C)=O)c(F)cc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
• InChI: InChI=1S/C27H26FN5O4S/c1-14-30-19-9-8-15(10-22(19)36-14)17-13-29-25-24(17)26(37-16-6-4-5-7-16)33-27(32-25)31-20-11-18(28)23(38(3)34)12-21(20)35-2/h8-13,16H,4-7H2,1-3H3,(H2,29,31,32,33)
• InChIKey: OUXZCZBZEQSYGL-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 115.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfinylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfinylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 129257220) is 4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfinylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfinylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfinylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(S(C)=O)c(F)cc1Nc1nc(OC2CCCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.

What is the InChIKey of 4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfinylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is OUXZCZBZEQSYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4S/c1-14-30-19-9-8-15(10-22(19)36-14)17-13-29-25-24(17)26(37-16-6-4-5-7-16)33-27(32-25)31-20-11-18(28)23(38(3)34)12-21(20)35-2/h8-13,16H,4-7H2,1-3H3,(H2,29,31,32,33).

What are the key properties of 4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfinylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine?

4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfinylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 535.60 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopentyloxy-N-(5-fluoro-2-methoxy-4-methylsulfinylphenyl)-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 129257220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).