(2S)-2-[[5-[3-[[(E)-4-(dimethylamino)but-2-enoxy]amino]phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

C32H33N5O3 — CID 89065812

About (2S)-2-[[5-[3-[[(E)-4-(dimethylamino)but-2-enoxy]amino]phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[5-[3-[[(E)-4-(dimethylamino)but-2-enoxy]amino]phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 89065812) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is (2S)-2-[[5-[3-[[(E)-4-(dimethylamino)but-2-enoxy]amino]phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

• Compound Name: (2S)-2-[[5-[3-[[(E)-4-(dimethylamino)but-2-enoxy]amino]phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
• PubChem CID: 89065812
• Molecular Formula: C32H33N5O3
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.26
• IUPAC Name: (2S)-2-[[5-[3-[[(E)-4-(dimethylamino)but-2-enoxy]amino]phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
• SMILES: CN(C)C/C=C/CONc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
• InChI: InChI=1S/C32H33N5O3/c1-37(2)18-9-10-19-39-36-26-17-11-16-25(20-26)28-29-31(35-27(21-38)23-12-5-3-6-13-23)33-22-34-32(29)40-30(28)24-14-7-4-8-15-24/h3-17,20,22,27,36,38H,18-19,21H2,1-2H3,(H,33,34,35)/b10-9+/t27-/m1/s1
• InChIKey: PBDSLMHKFJDBOR-PCUWGRHASA-N
• XLogP: 6.16
• TPSA: 95.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[3-[[(E)-4-(dimethylamino)but-2-enoxy]amino]phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?

The IUPAC name of (2S)-2-[[5-[3-[[(E)-4-(dimethylamino)but-2-enoxy]amino]phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (CID 89065812) is (2S)-2-[[5-[3-[[(E)-4-(dimethylamino)but-2-enoxy]amino]phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.

What is the SMILES notation for (2S)-2-[[5-[3-[[(E)-4-(dimethylamino)but-2-enoxy]amino]phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?

The canonical SMILES for (2S)-2-[[5-[3-[[(E)-4-(dimethylamino)but-2-enoxy]amino]phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is CN(C)C/C=C/CONc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1.

What is the InChIKey of (2S)-2-[[5-[3-[[(E)-4-(dimethylamino)but-2-enoxy]amino]phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?

The InChIKey is PBDSLMHKFJDBOR-PCUWGRHASA-N. The full InChI is InChI=1S/C32H33N5O3/c1-37(2)18-9-10-19-39-36-26-17-11-16-25(20-26)28-29-31(35-27(21-38)23-12-5-3-6-13-23)33-22-34-32(29)40-30(28)24-14-7-4-8-15-24/h3-17,20,22,27,36,38H,18-19,21H2,1-2H3,(H,33,34,35)/b10-9+/t27-/m1/s1.

What are the key properties of (2S)-2-[[5-[3-[[(E)-4-(dimethylamino)but-2-enoxy]amino]phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?

(2S)-2-[[5-[3-[[(E)-4-(dimethylamino)but-2-enoxy]amino]phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 535.65 g/mol, XLogP of 6.16, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[3-[[(E)-4-(dimethylamino)but-2-enoxy]amino]phenyl]-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 89065812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).