2-[(1S)-1-[[6-amino-5-[2-(3-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methoxy-2-methylphenyl)quinazolin-4-one

C29H23ClFN7O2 — CID 90232916

About 2-[(1S)-1-[[6-amino-5-[2-(3-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methoxy-2-methylphenyl)quinazolin-4-one

2-[(1S)-1-[[6-amino-5-[2-(3-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methoxy-2-methylphenyl)quinazolin-4-one (PubChem CID 90232916) has the molecular formula C29H23ClFN7O2 and a molecular weight of 556.00 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-[2-(3-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methoxy-2-methylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[6-amino-5-[2-(3-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methoxy-2-methylphenyl)quinazolin-4-one
• PubChem CID: 90232916
• Molecular Formula: C29H23ClFN7O2
• Molecular Weight: 556.00 g/mol
• Exact Mass: 555.16
• IUPAC Name: 2-[(1S)-1-[[6-amino-5-[2-(3-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methoxy-2-methylphenyl)quinazolin-4-one
• SMILES: COc1cccc(-n2c([C@H](C)Nc3ncnc(N)c3C#Cc3ncccc3F)nc3cccc(Cl)c3c2=O)c1C
• InChI: InChI=1S/C29H23ClFN7O2/c1-16-23(10-5-11-24(16)40-3)38-28(37-22-9-4-7-19(30)25(22)29(38)39)17(2)36-27-18(26(32)34-15-35-27)12-13-21-20(31)8-6-14-33-21/h4-11,14-15,17H,1-3H3,(H3,32,34,35,36)/t17-/m0/s1
• InChIKey: JPAOGSNPPDFDOS-KRWDZBQOSA-N
• XLogP: 4.84
• TPSA: 120.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.00
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
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 2-[(1S)-1-[[6-amino-5-[2-(3-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methoxy-2-methylphenyl)quinazolin-4-one?

The IUPAC name of 2-[(1S)-1-[[6-amino-5-[2-(3-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methoxy-2-methylphenyl)quinazolin-4-one (CID 90232916) is 2-[(1S)-1-[[6-amino-5-[2-(3-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methoxy-2-methylphenyl)quinazolin-4-one.

What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-[2-(3-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methoxy-2-methylphenyl)quinazolin-4-one?

The canonical SMILES for 2-[(1S)-1-[[6-amino-5-[2-(3-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methoxy-2-methylphenyl)quinazolin-4-one is COc1cccc(-n2c([C@H](C)Nc3ncnc(N)c3C#Cc3ncccc3F)nc3cccc(Cl)c3c2=O)c1C.

What is the InChIKey of 2-[(1S)-1-[[6-amino-5-[2-(3-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methoxy-2-methylphenyl)quinazolin-4-one?

The InChIKey is JPAOGSNPPDFDOS-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H23ClFN7O2/c1-16-23(10-5-11-24(16)40-3)38-28(37-22-9-4-7-19(30)25(22)29(38)39)17(2)36-27-18(26(32)34-15-35-27)12-13-21-20(31)8-6-14-33-21/h4-11,14-15,17H,1-3H3,(H3,32,34,35,36)/t17-/m0/s1.

What are the key properties of 2-[(1S)-1-[[6-amino-5-[2-(3-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methoxy-2-methylphenyl)quinazolin-4-one?

2-[(1S)-1-[[6-amino-5-[2-(3-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methoxy-2-methylphenyl)quinazolin-4-one has a molecular weight of 556.00 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[6-amino-5-[2-(3-fluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3-methoxy-2-methylphenyl)quinazolin-4-one is sourced from PubChem (CID 90232916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).