2-[2-[[6-amino-5-[2-(6-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one

C27H19ClF2N8O — CID 90236638

About 2-[2-[[6-amino-5-[2-(6-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one

2-[2-[[6-amino-5-[2-(6-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one (PubChem CID 90236638) has the molecular formula C27H19ClF2N8O and a molecular weight of 544.95 g/mol. Its IUPAC name is 2-[2-[[6-amino-5-[2-(6-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[2-[[6-amino-5-[2-(6-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
• PubChem CID: 90236638
• Molecular Formula: C27H19ClF2N8O
• Molecular Weight: 544.95 g/mol
• Exact Mass: 544.13
• IUPAC Name: 2-[2-[[6-amino-5-[2-(6-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
• SMILES: Nc1cccc(C#Cc2c(N)ncnc2NCCc2nc3cccc(Cl)c3c(=O)n2-c2cc(F)cc(F)c2)n1
• InChI: InChI=1S/C27H19ClF2N8O/c28-20-4-2-5-21-24(20)27(39)38(18-12-15(29)11-16(30)13-18)23(37-21)9-10-33-26-19(25(32)34-14-35-26)8-7-17-3-1-6-22(31)36-17/h1-6,11-14H,9-10H2,(H2,31,36)(H3,32,33,34,35)
• InChIKey: QWUBKHUOZYAELS-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 137.63 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	544.95
LogP ≤ 5	3.72
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 2-[2-[[6-amino-5-[2-(6-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?

The IUPAC name of 2-[2-[[6-amino-5-[2-(6-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one (CID 90236638) is 2-[2-[[6-amino-5-[2-(6-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one.

What is the SMILES notation for 2-[2-[[6-amino-5-[2-(6-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?

The canonical SMILES for 2-[2-[[6-amino-5-[2-(6-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one is Nc1cccc(C#Cc2c(N)ncnc2NCCc2nc3cccc(Cl)c3c(=O)n2-c2cc(F)cc(F)c2)n1.

What is the InChIKey of 2-[2-[[6-amino-5-[2-(6-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?

The InChIKey is QWUBKHUOZYAELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF2N8O/c28-20-4-2-5-21-24(20)27(39)38(18-12-15(29)11-16(30)13-18)23(37-21)9-10-33-26-19(25(32)34-14-35-26)8-7-17-3-1-6-22(31)36-17/h1-6,11-14H,9-10H2,(H2,31,36)(H3,32,33,34,35).

What are the key properties of 2-[2-[[6-amino-5-[2-(6-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?

2-[2-[[6-amino-5-[2-(6-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one has a molecular weight of 544.95 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[6-amino-5-[2-(6-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one is sourced from PubChem (CID 90236638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).