6-[2-[4-amino-6-[1-[5-chloro-3-(3-fluoro-5-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxamide

C29H22ClFN8O2 — CID 134593561

About 6-[2-[4-amino-6-[1-[5-chloro-3-(3-fluoro-5-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxamide

6-[2-[4-amino-6-[1-[5-chloro-3-(3-fluoro-5-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxamide (PubChem CID 134593561) has the molecular formula C29H22ClFN8O2 and a molecular weight of 569.00 g/mol. Its IUPAC name is 6-[2-[4-amino-6-[1-[5-chloro-3-(3-fluoro-5-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-[4-amino-6-[1-[5-chloro-3-(3-fluoro-5-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxamide
• PubChem CID: 134593561
• Molecular Formula: C29H22ClFN8O2
• Molecular Weight: 569.00 g/mol
• Exact Mass: 568.15
• IUPAC Name: 6-[2-[4-amino-6-[1-[5-chloro-3-(3-fluoro-5-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxamide
• SMILES: Cc1cc(F)cc(-n2c(C(C)Nc3ncnc(N)c3C#Cc3ccc(C(N)=O)cn3)nc3cccc(Cl)c3c2=O)c1
• InChI: InChI=1S/C29H22ClFN8O2/c1-15-10-18(31)12-20(11-15)39-28(38-23-5-3-4-22(30)24(23)29(39)41)16(2)37-27-21(25(32)35-14-36-27)9-8-19-7-6-17(13-34-19)26(33)40/h3-7,10-14,16H,1-2H3,(H2,33,40)(H3,32,35,36,37)
• InChIKey: ZRFCWJOIIMQLJI-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 154.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.00
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-amino-6-[1-[5-chloro-3-(3-fluoro-5-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxamide?

The IUPAC name of 6-[2-[4-amino-6-[1-[5-chloro-3-(3-fluoro-5-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxamide (CID 134593561) is 6-[2-[4-amino-6-[1-[5-chloro-3-(3-fluoro-5-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[2-[4-amino-6-[1-[5-chloro-3-(3-fluoro-5-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[2-[4-amino-6-[1-[5-chloro-3-(3-fluoro-5-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxamide is Cc1cc(F)cc(-n2c(C(C)Nc3ncnc(N)c3C#Cc3ccc(C(N)=O)cn3)nc3cccc(Cl)c3c2=O)c1.

What is the InChIKey of 6-[2-[4-amino-6-[1-[5-chloro-3-(3-fluoro-5-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxamide?

The InChIKey is ZRFCWJOIIMQLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN8O2/c1-15-10-18(31)12-20(11-15)39-28(38-23-5-3-4-22(30)24(23)29(39)41)16(2)37-27-21(25(32)35-14-36-27)9-8-19-7-6-17(13-34-19)26(33)40/h3-7,10-14,16H,1-2H3,(H2,33,40)(H3,32,35,36,37).

What are the key properties of 6-[2-[4-amino-6-[1-[5-chloro-3-(3-fluoro-5-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxamide?

6-[2-[4-amino-6-[1-[5-chloro-3-(3-fluoro-5-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxamide has a molecular weight of 569.00 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-amino-6-[1-[5-chloro-3-(3-fluoro-5-methylphenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidin-5-yl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 134593561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).