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

IUPAC2-[2-[[6-amino-5-[2-(6-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
SMILESNc1cccc(C#Cc2c(N)ncnc2NCCc2nc3cccc(Cl)c3c(=O)n2-c2cc(F)cc(F)c2)n1
InChIInChI=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)
InChIKeyQWUBKHUOZYAELS-UHFFFAOYSA-N
MW544.95 g/mol
LogP3.72
Rot. Bonds5

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 Name2-[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 CID90236638
Molecular FormulaC27H19ClF2N8O
Molecular Weight544.95 g/mol
Exact Mass544.13
IUPAC Name2-[2-[[6-amino-5-[2-(6-amino-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
SMILESNc1cccc(C#Cc2c(N)ncnc2NCCc2nc3cccc(Cl)c3c(=O)n2-c2cc(F)cc(F)c2)n1
InChIInChI=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)
InChIKeyQWUBKHUOZYAELS-UHFFFAOYSA-N
XLogP3.72
TPSA137.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.95
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).