4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C29H39F3N6O — CID 118443548

About 4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 118443548) has the molecular formula C29H39F3N6O and a molecular weight of 544.67 g/mol. Its IUPAC name is 4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• PubChem CID: 118443548
• Molecular Formula: C29H39F3N6O
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.31
• IUPAC Name: 4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
• SMILES: CCC[C@H](Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1)C(F)(F)F
• InChI: InChI=1S/C29H39F3N6O/c1-3-4-26(29(30,31)32)34-28-33-17-24-25(19-38(27(24)35-28)22-9-11-23(39)12-10-22)21-7-5-20(6-8-21)18-37-15-13-36(2)14-16-37/h5-8,17,19,22-23,26,39H,3-4,9-16,18H2,1-2H3,(H,33,34,35)/t22?,23?,26-/m0/s1
• InChIKey: REBYLZSNXNCLMK-JGZAQREWSA-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-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?

The IUPAC name of 4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 118443548) is 4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

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

The canonical SMILES for 4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCC[C@H](Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1)C(F)(F)F.

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

The InChIKey is REBYLZSNXNCLMK-JGZAQREWSA-N. The full InChI is InChI=1S/C29H39F3N6O/c1-3-4-26(29(30,31)32)34-28-33-17-24-25(19-38(27(24)35-28)22-9-11-23(39)12-10-22)21-7-5-20(6-8-21)18-37-15-13-36(2)14-16-37/h5-8,17,19,22-23,26,39H,3-4,9-16,18H2,1-2H3,(H,33,34,35)/t22?,23?,26-/m0/s1.

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

4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-1,1,1-trifluoropentan-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-methylpiperazin-1-yl)methyl]phenyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 118443548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).