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

C25H29FN6O — CID 162650080

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

(2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 162650080) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
• PubChem CID: 162650080
• Molecular Formula: C25H29FN6O
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.24
• IUPAC Name: (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
• SMILES: CN(C)CCNCc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1F
• InChI: InChI=1S/C25H29FN6O/c1-32(2)11-10-27-14-19-9-8-18(12-21(19)26)22-13-20-24(30-22)28-16-29-25(20)31-23(15-33)17-6-4-3-5-7-17/h3-9,12-13,16,23,27,33H,10-11,14-15H2,1-2H3,(H2,28,29,30,31)/t23-/m1/s1
• InChIKey: GGQZFLJRNIIHJT-HSZRJFAPSA-N
• XLogP: 3.56
• TPSA: 89.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?

The IUPAC name of (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (CID 162650080) is (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-3-fluorophenyl]-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]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?

The canonical SMILES for (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is CN(C)CCNCc1ccc(-c2cc3c(N[C@H](CO)c4ccccc4)ncnc3[nH]2)cc1F.

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

The InChIKey is GGQZFLJRNIIHJT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29FN6O/c1-32(2)11-10-27-14-19-9-8-18(12-21(19)26)22-13-20-24(30-22)28-16-29-25(20)31-23(15-33)17-6-4-3-5-7-17/h3-9,12-13,16,23,27,33H,10-11,14-15H2,1-2H3,(H2,28,29,30,31)/t23-/m1/s1.

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

(2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 448.55 g/mol, XLogP of 3.56, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[4-[[2-(dimethylamino)ethylamino]methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 162650080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).