2-[1-[[6-amino-5-[2-(3,5-difluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3H-quinazolin-4-one

C21H14ClF2N7O — CID 136608162

IUPAC2-[1-[[6-amino-5-[2-(3,5-difluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3H-quinazolin-4-one
SMILESCC(Nc1ncnc(N)c1C#Cc1ncc(F)cc1F)c1nc2cccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C21H14ClF2N7O/c1-10(19-30-16-4-2-3-13(22)17(16)21(32)31-19)29-20-12(18(25)27-9-28-20)5-6-15-14(24)7-11(23)8-26-15/h2-4,7-10H,1H3,(H,30,31,32)(H3,25,27,28,29)
InChIKeyKKNDUCHSSXWGIN-UHFFFAOYSA-N
MW453.84 g/mol
LogP3.19
Rot. Bonds3

About 2-[1-[[6-amino-5-[2-(3,5-difluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3H-quinazolin-4-one

2-[1-[[6-amino-5-[2-(3,5-difluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3H-quinazolin-4-one (PubChem CID 136608162) has the molecular formula C21H14ClF2N7O and a molecular weight of 453.84 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-[2-(3,5-difluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[6-amino-5-[2-(3,5-difluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3H-quinazolin-4-one
PubChem CID136608162
Molecular FormulaC21H14ClF2N7O
Molecular Weight453.84 g/mol
Exact Mass453.09
IUPAC Name2-[1-[[6-amino-5-[2-(3,5-difluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3H-quinazolin-4-one
SMILESCC(Nc1ncnc(N)c1C#Cc1ncc(F)cc1F)c1nc2cccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C21H14ClF2N7O/c1-10(19-30-16-4-2-3-13(22)17(16)21(32)31-19)29-20-12(18(25)27-9-28-20)5-6-15-14(24)7-11(23)8-26-15/h2-4,7-10H,1H3,(H,30,31,32)(H3,25,27,28,29)
InChIKeyKKNDUCHSSXWGIN-UHFFFAOYSA-N
XLogP3.19
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.84
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-amino-5-[2-(3,5-difluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3H-quinazolin-4-one?
The IUPAC name of 2-[1-[[6-amino-5-[2-(3,5-difluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3H-quinazolin-4-one (CID 136608162) is 2-[1-[[6-amino-5-[2-(3,5-difluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[1-[[6-amino-5-[2-(3,5-difluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3H-quinazolin-4-one?
The canonical SMILES for 2-[1-[[6-amino-5-[2-(3,5-difluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3H-quinazolin-4-one is CC(Nc1ncnc(N)c1C#Cc1ncc(F)cc1F)c1nc2cccc(Cl)c2c(=O)[nH]1.
What is the InChIKey of 2-[1-[[6-amino-5-[2-(3,5-difluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3H-quinazolin-4-one?
The InChIKey is KKNDUCHSSXWGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF2N7O/c1-10(19-30-16-4-2-3-13(22)17(16)21(32)31-19)29-20-12(18(25)27-9-28-20)5-6-15-14(24)7-11(23)8-26-15/h2-4,7-10H,1H3,(H,30,31,32)(H3,25,27,28,29).
What are the key properties of 2-[1-[[6-amino-5-[2-(3,5-difluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3H-quinazolin-4-one?
2-[1-[[6-amino-5-[2-(3,5-difluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3H-quinazolin-4-one has a molecular weight of 453.84 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-amino-5-[2-(3,5-difluoro-2-pyridinyl)ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3H-quinazolin-4-one is sourced from PubChem (CID 136608162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).