(2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

C26H32N6O2 — CID 162670096

About (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 162670096) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
• PubChem CID: 162670096
• Molecular Formula: C26H32N6O2
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.26
• IUPAC Name: (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
• SMILES: COc1cc(CNCCN(C)C)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
• InChI: InChI=1S/C26H32N6O2/c1-32(2)12-11-27-15-18-9-10-20(24(13-18)34-3)22-14-21-25(30-22)28-17-29-26(21)31-23(16-33)19-7-5-4-6-8-19/h4-10,13-14,17,23,27,33H,11-12,15-16H2,1-3H3,(H2,28,29,30,31)/t23-/m1/s1
• InChIKey: SPDGVJBWBHGXCW-HSZRJFAPSA-N
• XLogP: 3.43
• TPSA: 98.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	3.43
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-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?

The IUPAC name of (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (CID 162670096) is (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.

What is the SMILES notation for (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?

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

What is the InChIKey of (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?

The InChIKey is SPDGVJBWBHGXCW-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-32(2)12-11-27-15-18-9-10-20(24(13-18)34-3)22-14-21-25(30-22)28-17-29-26(21)31-23(16-33)19-7-5-4-6-8-19/h4-10,13-14,17,23,27,33H,11-12,15-16H2,1-3H3,(H2,28,29,30,31)/t23-/m1/s1.

What are the key properties of (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?

(2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 460.58 g/mol, XLogP of 3.43, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 162670096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).