1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea

C25H24FN9O3 — CID 118571871

About 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea

1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea (PubChem CID 118571871) has the molecular formula C25H24FN9O3 and a molecular weight of 517.53 g/mol. Its IUPAC name is 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea.

Molecular Properties

• Compound Name: 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea
• PubChem CID: 118571871
• Molecular Formula: C25H24FN9O3
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.20
• IUPAC Name: 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea
• SMILES: C[C@H](Nc1ncnc(N)c1C#N)c1nc2c(F)cccc2c(=O)n1-c1cccc(NC(=O)NCCCO)c1
• InChI: InChI=1S/C25H24FN9O3/c1-14(32-22-18(12-27)21(28)30-13-31-22)23-34-20-17(7-3-8-19(20)26)24(37)35(23)16-6-2-5-15(11-16)33-25(38)29-9-4-10-36/h2-3,5-8,11,13-14,36H,4,9-10H2,1H3,(H2,29,33,38)(H3,28,30,31,32)/t14-/m0/s1
• InChIKey: GQJUSOYVVNNVTK-AWEZNQCLSA-N
• XLogP: 2.45
• TPSA: 183.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea?

The IUPAC name of 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea (CID 118571871) is 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea.

What is the SMILES notation for 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea?

The canonical SMILES for 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea is C[C@H](Nc1ncnc(N)c1C#N)c1nc2c(F)cccc2c(=O)n1-c1cccc(NC(=O)NCCCO)c1.

What is the InChIKey of 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea?

The InChIKey is GQJUSOYVVNNVTK-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H24FN9O3/c1-14(32-22-18(12-27)21(28)30-13-31-22)23-34-20-17(7-3-8-19(20)26)24(37)35(23)16-6-2-5-15(11-16)33-25(38)29-9-4-10-36/h2-3,5-8,11,13-14,36H,4,9-10H2,1H3,(H2,29,33,38)(H3,28,30,31,32)/t14-/m0/s1.

What are the key properties of 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea?

1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea has a molecular weight of 517.53 g/mol, XLogP of 2.45, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-fluoro-4-oxoquinazolin-3-yl]phenyl]-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 118571871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).