4-[2-(2-cyclopropylethylamino)-5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C28H37FN6O3S — CID 89495748

About 4-[2-(2-cyclopropylethylamino)-5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-(2-cyclopropylethylamino)-5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 89495748) has the molecular formula C28H37FN6O3S and a molecular weight of 556.71 g/mol. Its IUPAC name is 4-[2-(2-cyclopropylethylamino)-5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[2-(2-cyclopropylethylamino)-5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 89495748
• Molecular Formula: C28H37FN6O3S
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.26
• IUPAC Name: 4-[2-(2-cyclopropylethylamino)-5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: CN1CCN(S(=O)(=O)c2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC5CC5)ncc34)c(F)c2)CC1
• InChI: InChI=1S/C28H37FN6O3S/c1-33-12-14-34(15-13-33)39(37,38)22-8-9-23(26(29)16-22)25-18-35(20-4-6-21(36)7-5-20)27-24(25)17-31-28(32-27)30-11-10-19-2-3-19/h8-9,16-21,36H,2-7,10-15H2,1H3,(H,30,31,32)
• InChIKey: LFOWPAZJQIZNHI-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyclopropylethylamino)-5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[2-(2-cyclopropylethylamino)-5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 89495748) is 4-[2-(2-cyclopropylethylamino)-5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[2-(2-cyclopropylethylamino)-5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[2-(2-cyclopropylethylamino)-5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CN1CCN(S(=O)(=O)c2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC5CC5)ncc34)c(F)c2)CC1.

What is the InChIKey of 4-[2-(2-cyclopropylethylamino)-5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The InChIKey is LFOWPAZJQIZNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O3S/c1-33-12-14-34(15-13-33)39(37,38)22-8-9-23(26(29)16-22)25-18-35(20-4-6-21(36)7-5-20)27-24(25)17-31-28(32-27)30-11-10-19-2-3-19/h8-9,16-21,36H,2-7,10-15H2,1H3,(H,30,31,32).

What are the key properties of 4-[2-(2-cyclopropylethylamino)-5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

4-[2-(2-cyclopropylethylamino)-5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 556.71 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-cyclopropylethylamino)-5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 89495748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).