N-[4-[6-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

C33H33N5O4 — CID 59322515

About N-[4-[6-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

N-[4-[6-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 59322515) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is N-[4-[6-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[6-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
• PubChem CID: 59322515
• Molecular Formula: C33H33N5O4
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.25
• IUPAC Name: N-[4-[6-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(-c2c(-c3ccc(OCCN(C)C)cc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)cc1
• InChI: InChI=1S/C33H33N5O4/c1-4-28(40)36-25-14-10-23(11-15-25)29-30-32(37-27(20-39)22-8-6-5-7-9-22)34-21-35-33(30)42-31(29)24-12-16-26(17-13-24)41-19-18-38(2)3/h4-17,21,27,39H,1,18-20H2,2-3H3,(H,36,40)(H,34,35,37)/t27-/m1/s1
• InChIKey: WERXZWXLGBTYLD-HHHXNRCGSA-N
• XLogP: 5.77
• TPSA: 112.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[6-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 59322515) is N-[4-[6-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[6-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[6-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2c(-c3ccc(OCCN(C)C)cc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)cc1.

What is the InChIKey of N-[4-[6-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?

The InChIKey is WERXZWXLGBTYLD-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-4-28(40)36-25-14-10-23(11-15-25)29-30-32(37-27(20-39)22-8-6-5-7-9-22)34-21-35-33(30)42-31(29)24-12-16-26(17-13-24)41-19-18-38(2)3/h4-17,21,27,39H,1,18-20H2,2-3H3,(H,36,40)(H,34,35,37)/t27-/m1/s1.

What are the key properties of N-[4-[6-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?

N-[4-[6-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 563.66 g/mol, XLogP of 5.77, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[4-[2-(dimethylamino)ethoxy]phenyl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 59322515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).