1-[3-[2-[(2S,4S)-1-(6-amino-5-cyanopyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea

C26H23ClFN9O2 — CID 118571243

About 1-[3-[2-[(2S,4S)-1-(6-amino-5-cyanopyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea

1-[3-[2-[(2S,4S)-1-(6-amino-5-cyanopyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea (PubChem CID 118571243) has the molecular formula C26H23ClFN9O2 and a molecular weight of 547.98 g/mol. Its IUPAC name is 1-[3-[2-[(2S,4S)-1-(6-amino-5-cyanopyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[3-[2-[(2S,4S)-1-(6-amino-5-cyanopyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea
• PubChem CID: 118571243
• Molecular Formula: C26H23ClFN9O2
• Molecular Weight: 547.98 g/mol
• Exact Mass: 547.16
• IUPAC Name: 1-[3-[2-[(2S,4S)-1-(6-amino-5-cyanopyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1cccc(-n2c([C@@H]3C[C@H](F)CN3c3ncnc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1
• InChI: InChI=1S/C26H23ClFN9O2/c1-2-31-26(39)34-15-5-3-6-16(10-15)37-24(35-19-8-4-7-18(27)21(19)25(37)38)20-9-14(28)12-36(20)23-17(11-29)22(30)32-13-33-23/h3-8,10,13-14,20H,2,9,12H2,1H3,(H2,30,32,33)(H2,31,34,39)/t14-,20-/m0/s1
• InChIKey: MZPUQRJCOXDKGI-XOBRGWDASA-N
• XLogP: 3.71
• TPSA: 154.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.98
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(2S,4S)-1-(6-amino-5-cyanopyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea?

The IUPAC name of 1-[3-[2-[(2S,4S)-1-(6-amino-5-cyanopyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea (CID 118571243) is 1-[3-[2-[(2S,4S)-1-(6-amino-5-cyanopyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea.

What is the SMILES notation for 1-[3-[2-[(2S,4S)-1-(6-amino-5-cyanopyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea?

The canonical SMILES for 1-[3-[2-[(2S,4S)-1-(6-amino-5-cyanopyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1cccc(-n2c([C@@H]3C[C@H](F)CN3c3ncnc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1.

What is the InChIKey of 1-[3-[2-[(2S,4S)-1-(6-amino-5-cyanopyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea?

The InChIKey is MZPUQRJCOXDKGI-XOBRGWDASA-N. The full InChI is InChI=1S/C26H23ClFN9O2/c1-2-31-26(39)34-15-5-3-6-16(10-15)37-24(35-19-8-4-7-18(27)21(19)25(37)38)20-9-14(28)12-36(20)23-17(11-29)22(30)32-13-33-23/h3-8,10,13-14,20H,2,9,12H2,1H3,(H2,30,32,33)(H2,31,34,39)/t14-,20-/m0/s1.

What are the key properties of 1-[3-[2-[(2S,4S)-1-(6-amino-5-cyanopyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea?

1-[3-[2-[(2S,4S)-1-(6-amino-5-cyanopyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea has a molecular weight of 547.98 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[(2S,4S)-1-(6-amino-5-cyanopyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 118571243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).