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

C28H34N6O3 — CID 162669485

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

(2S)-2-[[6-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 162669485) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is (2S)-2-[[6-[2-methoxy-4-[(2-morpholin-4-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-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
• PubChem CID: 162669485
• Molecular Formula: C28H34N6O3
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.27
• IUPAC Name: (2S)-2-[[6-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
• SMILES: COc1cc(CNCCN2CCOCC2)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
• InChI: InChI=1S/C28H34N6O3/c1-36-26-15-20(17-29-9-10-34-11-13-37-14-12-34)7-8-22(26)24-16-23-27(32-24)30-19-31-28(23)33-25(18-35)21-5-3-2-4-6-21/h2-8,15-16,19,25,29,35H,9-14,17-18H2,1H3,(H2,30,31,32,33)/t25-/m1/s1
• InChIKey: HQUQNUBTPJPQOX-RUZDIDTESA-N
• XLogP: 3.20
• TPSA: 107.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	4
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 (2S)-2-[[6-[2-methoxy-4-[(2-morpholin-4-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-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (CID 162669485) is (2S)-2-[[6-[2-methoxy-4-[(2-morpholin-4-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-morpholin-4-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-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is COc1cc(CNCCN2CCOCC2)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1.

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

The InChIKey is HQUQNUBTPJPQOX-RUZDIDTESA-N. The full InChI is InChI=1S/C28H34N6O3/c1-36-26-15-20(17-29-9-10-34-11-13-37-14-12-34)7-8-22(26)24-16-23-27(32-24)30-19-31-28(23)33-25(18-35)21-5-3-2-4-6-21/h2-8,15-16,19,25,29,35H,9-14,17-18H2,1H3,(H2,30,31,32,33)/t25-/m1/s1.

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

(2S)-2-[[6-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 502.62 g/mol, XLogP of 3.20, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 162669485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).