1-[4-[2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea

C35H33N5O4 — CID 143887477

About 1-[4-[2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea

1-[4-[2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea (PubChem CID 143887477) has the molecular formula C35H33N5O4 and a molecular weight of 587.68 g/mol. Its IUPAC name is 1-[4-[2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea
• PubChem CID: 143887477
• Molecular Formula: C35H33N5O4
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.25
• IUPAC Name: 1-[4-[2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea
• SMILES: C=C/C=C(\C=C)NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)c23)cc1
• InChI: InChI=1S/C35H33N5O4/c1-5-7-26(6-2)39-35(41)40-27-14-8-23(9-15-27)20-21-36-33-31-30(24-10-16-28(42-3)17-11-24)32(44-34(31)38-22-37-33)25-12-18-29(43-4)19-13-25/h5-19,22H,1-2,20-21H2,3-4H3,(H,36,37,38)(H2,39,40,41)/b26-7+
• InChIKey: FMMHEXDFWFHWBV-IOXBOXJCSA-N
• XLogP: 7.61
• TPSA: 110.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea?

The IUPAC name of 1-[4-[2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea (CID 143887477) is 1-[4-[2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea.

What is the SMILES notation for 1-[4-[2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea?

The canonical SMILES for 1-[4-[2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea is C=C/C=C(\C=C)NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)c23)cc1.

What is the InChIKey of 1-[4-[2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea?

The InChIKey is FMMHEXDFWFHWBV-IOXBOXJCSA-N. The full InChI is InChI=1S/C35H33N5O4/c1-5-7-26(6-2)39-35(41)40-27-14-8-23(9-15-27)20-21-36-33-31-30(24-10-16-28(42-3)17-11-24)32(44-34(31)38-22-37-33)25-12-18-29(43-4)19-13-25/h5-19,22H,1-2,20-21H2,3-4H3,(H,36,37,38)(H2,39,40,41)/b26-7+.

What are the key properties of 1-[4-[2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea?

1-[4-[2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea has a molecular weight of 587.68 g/mol, XLogP of 7.61, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-[(3E)-hexa-1,3,5-trien-3-yl]urea is sourced from PubChem (CID 143887477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).