4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C29H39F3N6O — CID 167242691

About 4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 167242691) has the molecular formula C29H39F3N6O and a molecular weight of 544.67 g/mol. Its IUPAC name is 4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 167242691
• Molecular Formula: C29H39F3N6O
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.31
• IUPAC Name: 4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: CCN1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(N[C@H](C)CC(F)(F)F)ncc34)cc2)CC1
• InChI: InChI=1S/C29H39F3N6O/c1-3-36-12-14-37(15-13-36)18-21-4-6-22(7-5-21)26-19-38(23-8-10-24(39)11-9-23)27-25(26)17-33-28(35-27)34-20(2)16-29(30,31)32/h4-7,17,19-20,23-24,39H,3,8-16,18H2,1-2H3,(H,33,34,35)/t20-,23?,24?/m1/s1
• InChIKey: CIEFGNVVAVIVFD-QUVATAORSA-N
• XLogP: 5.46
• TPSA: 69.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 167242691) is 4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCN1CCN(Cc2ccc(-c3cn(C4CCC(O)CC4)c4nc(N[C@H](C)CC(F)(F)F)ncc34)cc2)CC1.

What is the InChIKey of 4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The InChIKey is CIEFGNVVAVIVFD-QUVATAORSA-N. The full InChI is InChI=1S/C29H39F3N6O/c1-3-36-12-14-37(15-13-36)18-21-4-6-22(7-5-21)26-19-38(23-8-10-24(39)11-9-23)27-25(26)17-33-28(35-27)34-20(2)16-29(30,31)32/h4-7,17,19-20,23-24,39H,3,8-16,18H2,1-2H3,(H,33,34,35)/t20-,23?,24?/m1/s1.

What are the key properties of 4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 544.67 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[[(2R)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 167242691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).