1-[4-[7-(5-fluoropyrimidin-4-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea

C25H28FIN8O2 — CID 67178245

About 1-[4-[7-(5-fluoropyrimidin-4-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea

1-[4-[7-(5-fluoropyrimidin-4-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea (PubChem CID 67178245) has the molecular formula C25H28FIN8O2 and a molecular weight of 618.46 g/mol. Its IUPAC name is 1-[4-[7-(5-fluoropyrimidin-4-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[7-(5-fluoropyrimidin-4-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea
• PubChem CID: 67178245
• Molecular Formula: C25H28FIN8O2
• Molecular Weight: 618.46 g/mol
• Exact Mass: 618.14
• IUPAC Name: 1-[4-[7-(5-fluoropyrimidin-4-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea
• SMILES: CC(I)NC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(c2ncncc2F)C3)cc1
• InChI: InChI=1S/C25H28FIN8O2/c1-15-13-37-10-9-35(15)23-19-7-8-34(24-20(26)11-28-14-29-24)12-21(19)32-22(33-23)17-3-5-18(6-4-17)31-25(36)30-16(2)27/h3-6,11,14-16H,7-10,12-13H2,1-2H3,(H2,30,31,36)
• InChIKey: XKWWNFJQSARZIK-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.46
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(5-fluoropyrimidin-4-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea?

The IUPAC name of 1-[4-[7-(5-fluoropyrimidin-4-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea (CID 67178245) is 1-[4-[7-(5-fluoropyrimidin-4-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea.

What is the SMILES notation for 1-[4-[7-(5-fluoropyrimidin-4-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea?

The canonical SMILES for 1-[4-[7-(5-fluoropyrimidin-4-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea is CC(I)NC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(c2ncncc2F)C3)cc1.

What is the InChIKey of 1-[4-[7-(5-fluoropyrimidin-4-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea?

The InChIKey is XKWWNFJQSARZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FIN8O2/c1-15-13-37-10-9-35(15)23-19-7-8-34(24-20(26)11-28-14-29-24)12-21(19)32-22(33-23)17-3-5-18(6-4-17)31-25(36)30-16(2)27/h3-6,11,14-16H,7-10,12-13H2,1-2H3,(H2,30,31,36).

What are the key properties of 1-[4-[7-(5-fluoropyrimidin-4-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea?

1-[4-[7-(5-fluoropyrimidin-4-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea has a molecular weight of 618.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(5-fluoropyrimidin-4-yl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(1-iodoethyl)urea is sourced from PubChem (CID 67178245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).