1-[4-[2-[[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea

C34H37N7O3 — CID 71745857

About 1-[4-[2-[[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea

1-[4-[2-[[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea (PubChem CID 71745857) has the molecular formula C34H37N7O3 and a molecular weight of 591.72 g/mol. Its IUPAC name is 1-[4-[2-[[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[4-[2-[[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea
• PubChem CID: 71745857
• Molecular Formula: C34H37N7O3
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.30
• IUPAC Name: 1-[4-[2-[[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea
• SMILES: CN1CCN(CCOc2ccc(-c3cc4c(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)ncnc4o3)cc2)CC1
• InChI: InChI=1S/C34H37N7O3/c1-40-17-19-41(20-18-40)21-22-43-29-13-9-26(10-14-29)31-23-30-32(36-24-37-33(30)44-31)35-16-15-25-7-11-28(12-8-25)39-34(42)38-27-5-3-2-4-6-27/h2-14,23-24H,15-22H2,1H3,(H,35,36,37)(H2,38,39,42)
• InChIKey: PRBZWJDAVYGYMK-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea?

The IUPAC name of 1-[4-[2-[[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea (CID 71745857) is 1-[4-[2-[[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea.

What is the SMILES notation for 1-[4-[2-[[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea?

The canonical SMILES for 1-[4-[2-[[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea is CN1CCN(CCOc2ccc(-c3cc4c(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)ncnc4o3)cc2)CC1.

What is the InChIKey of 1-[4-[2-[[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea?

The InChIKey is PRBZWJDAVYGYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O3/c1-40-17-19-41(20-18-40)21-22-43-29-13-9-26(10-14-29)31-23-30-32(36-24-37-33(30)44-31)35-16-15-25-7-11-28(12-8-25)39-34(42)38-27-5-3-2-4-6-27/h2-14,23-24H,15-22H2,1H3,(H,35,36,37)(H2,38,39,42).

What are the key properties of 1-[4-[2-[[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea?

1-[4-[2-[[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea has a molecular weight of 591.72 g/mol, XLogP of 5.81, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[6-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 71745857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).