1-[(3R)-6-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexan-3-yl]-3-ethylurea

C29H35N5O4 — CID 163575551

About 1-[(3R)-6-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexan-3-yl]-3-ethylurea

1-[(3R)-6-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexan-3-yl]-3-ethylurea (PubChem CID 163575551) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-[(3R)-6-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexan-3-yl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[(3R)-6-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexan-3-yl]-3-ethylurea
• PubChem CID: 163575551
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: 1-[(3R)-6-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexan-3-yl]-3-ethylurea
• SMILES: CCNC(=O)N[C@H](CC)CCCNc1ncnc2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c12
• InChI: InChI=1S/C29H35N5O4/c1-5-21(34-29(35)30-6-2)8-7-17-31-27-25-24(19-9-13-22(36-3)14-10-19)26(38-28(25)33-18-32-27)20-11-15-23(37-4)16-12-20/h9-16,18,21H,5-8,17H2,1-4H3,(H2,30,34,35)(H,31,32,33)/t21-/m1/s1
• InChIKey: GDDPTLROVCFWEC-OAQYLSRUSA-N
• XLogP: 5.86
• TPSA: 110.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
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 1-[(3R)-6-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexan-3-yl]-3-ethylurea?

The IUPAC name of 1-[(3R)-6-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexan-3-yl]-3-ethylurea (CID 163575551) is 1-[(3R)-6-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexan-3-yl]-3-ethylurea.

What is the SMILES notation for 1-[(3R)-6-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexan-3-yl]-3-ethylurea?

The canonical SMILES for 1-[(3R)-6-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexan-3-yl]-3-ethylurea is CCNC(=O)N[C@H](CC)CCCNc1ncnc2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c12.

What is the InChIKey of 1-[(3R)-6-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexan-3-yl]-3-ethylurea?

The InChIKey is GDDPTLROVCFWEC-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-5-21(34-29(35)30-6-2)8-7-17-31-27-25-24(19-9-13-22(36-3)14-10-19)26(38-28(25)33-18-32-27)20-11-15-23(37-4)16-12-20/h9-16,18,21H,5-8,17H2,1-4H3,(H2,30,34,35)(H,31,32,33)/t21-/m1/s1.

What are the key properties of 1-[(3R)-6-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexan-3-yl]-3-ethylurea?

1-[(3R)-6-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexan-3-yl]-3-ethylurea has a molecular weight of 517.63 g/mol, XLogP of 5.86, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-6-[[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino]hexan-3-yl]-3-ethylurea is sourced from PubChem (CID 163575551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).