6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid

C32H43F3N6O3 — CID 151310568

About 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid

6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid (PubChem CID 151310568) has the molecular formula C32H43F3N6O3 and a molecular weight of 616.73 g/mol. Its IUPAC name is 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid
• PubChem CID: 151310568
• Molecular Formula: C32H43F3N6O3
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.33
• IUPAC Name: 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1
• InChI: InChI=1S/C32H43F3N6O3/c33-32(34,35)13-14-36-31-37-20-27-28(22-41(30(27)38-31)25-9-11-26(42)12-10-25)24-7-5-23(6-8-24)21-40-18-16-39(17-19-40)15-3-1-2-4-29(43)44/h5-8,20,22,25-26,42H,1-4,9-19,21H2,(H,43,44)(H,36,37,38)
• InChIKey: OEIRGRJDEBHJAM-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 106.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid?

The IUPAC name of 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid (CID 151310568) is 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid.

What is the SMILES notation for 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid?

The canonical SMILES for 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid is O=C(O)CCCCCN1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(NCCC(F)(F)F)ncc34)cc2)CC1.

What is the InChIKey of 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid?

The InChIKey is OEIRGRJDEBHJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N6O3/c33-32(34,35)13-14-36-31-37-20-27-28(22-41(30(27)38-31)25-9-11-26(42)12-10-25)24-7-5-23(6-8-24)21-40-18-16-39(17-19-40)15-3-1-2-4-29(43)44/h5-8,20,22,25-26,42H,1-4,9-19,21H2,(H,43,44)(H,36,37,38).

What are the key properties of 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid?

6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid has a molecular weight of 616.73 g/mol, XLogP of 5.70, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[7-(4-hydroxycyclohexyl)-2-(3,3,3-trifluoropropylamino)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]piperazin-1-yl]hexanoic acid is sourced from PubChem (CID 151310568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).