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

C28H39FN6O3S — CID 123301990

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

4-[5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 123301990) has the molecular formula C28H39FN6O3S and a molecular weight of 558.72 g/mol. Its IUPAC name is 4-[5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 123301990
• Molecular Formula: C28H39FN6O3S
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.28
• IUPAC Name: 4-[5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: CCCC(C)Nc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3F)cn(C3CCC(O)CC3)c2n1
• InChI: InChI=1S/C28H39FN6O3S/c1-4-5-19(2)31-28-30-17-24-25(18-35(27(24)32-28)20-6-8-21(36)9-7-20)23-11-10-22(16-26(23)29)39(37,38)34-14-12-33(3)13-15-34/h10-11,16-21,36H,4-9,12-15H2,1-3H3,(H,30,31,32)
• InChIKey: YAXKZYIBIZYKIR-UHFFFAOYSA-N
• XLogP: 4.25
• 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	558.72
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 123301990) is 4-[5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

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

The canonical SMILES for 4-[5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCC(C)Nc1ncc2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cc3F)cn(C3CCC(O)CC3)c2n1.

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

The InChIKey is YAXKZYIBIZYKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN6O3S/c1-4-5-19(2)31-28-30-17-24-25(18-35(27(24)32-28)20-6-8-21(36)9-7-20)23-11-10-22(16-26(23)29)39(37,38)34-14-12-33(3)13-15-34/h10-11,16-21,36H,4-9,12-15H2,1-3H3,(H,30,31,32).

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

4-[5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 558.72 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-fluoro-4-(4-methylpiperazin-1-yl)sulfonylphenyl]-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 123301990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).