(2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

C29H36N6O2 — CID 162643942

About (2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 162643942) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is (2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: (2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
• PubChem CID: 162643942
• Molecular Formula: C29H36N6O2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.29
• IUPAC Name: (2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
• SMILES: COc1cc(CNCCN2CCCCC2)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
• InChI: InChI=1S/C29H36N6O2/c1-37-27-16-21(18-30-12-15-35-13-6-3-7-14-35)10-11-23(27)25-17-24-28(33-25)31-20-32-29(24)34-26(19-36)22-8-4-2-5-9-22/h2,4-5,8-11,16-17,20,26,30,36H,3,6-7,12-15,18-19H2,1H3,(H2,31,32,33,34)/t26-/m1/s1
• InChIKey: GTQUPPRBKSJHFU-AREMUKBSSA-N
• XLogP: 4.35
• TPSA: 98.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?

The IUPAC name of (2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (CID 162643942) is (2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.

What is the SMILES notation for (2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?

The canonical SMILES for (2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is COc1cc(CNCCN2CCCCC2)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1.

What is the InChIKey of (2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?

The InChIKey is GTQUPPRBKSJHFU-AREMUKBSSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-37-27-16-21(18-30-12-15-35-13-6-3-7-14-35)10-11-23(27)25-17-24-28(33-25)31-20-32-29(24)34-26(19-36)22-8-4-2-5-9-22/h2,4-5,8-11,16-17,20,26,30,36H,3,6-7,12-15,18-19H2,1H3,(H2,31,32,33,34)/t26-/m1/s1.

What are the key properties of (2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?

(2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 500.65 g/mol, XLogP of 4.35, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[2-methoxy-4-[(2-piperidin-1-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 162643942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).