2-[[3-[(7-bromo-5-methylquinazolin-4-yl)amino]-2-pyridinyl]oxy]-N-(2,2-difluoroethyl)propanamide

C19H18BrF2N5O2 — CID 123897315

IUPAC2-[[3-[(7-bromo-5-methylquinazolin-4-yl)amino]-2-pyridinyl]oxy]-N-(2,2-difluoroethyl)propanamide
SMILESCc1cc(Br)cc2ncnc(Nc3cccnc3OC(C)C(=O)NCC(F)F)c12
InChIInChI=1S/C19H18BrF2N5O2/c1-10-6-12(20)7-14-16(10)17(26-9-25-14)27-13-4-3-5-23-19(13)29-11(2)18(28)24-8-15(21)22/h3-7,9,11,15H,8H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyHTGDEQQKGDEDCK-UHFFFAOYSA-N
MW466.29 g/mol
LogP3.99
Rot. Bonds7

About 2-[[3-[(7-bromo-5-methylquinazolin-4-yl)amino]-2-pyridinyl]oxy]-N-(2,2-difluoroethyl)propanamide

2-[[3-[(7-bromo-5-methylquinazolin-4-yl)amino]-2-pyridinyl]oxy]-N-(2,2-difluoroethyl)propanamide (PubChem CID 123897315) has the molecular formula C19H18BrF2N5O2 and a molecular weight of 466.29 g/mol. Its IUPAC name is 2-[[3-[(7-bromo-5-methylquinazolin-4-yl)amino]-2-pyridinyl]oxy]-N-(2,2-difluoroethyl)propanamide.

Molecular Properties

Compound Name2-[[3-[(7-bromo-5-methylquinazolin-4-yl)amino]-2-pyridinyl]oxy]-N-(2,2-difluoroethyl)propanamide
PubChem CID123897315
Molecular FormulaC19H18BrF2N5O2
Molecular Weight466.29 g/mol
Exact Mass465.06
IUPAC Name2-[[3-[(7-bromo-5-methylquinazolin-4-yl)amino]-2-pyridinyl]oxy]-N-(2,2-difluoroethyl)propanamide
SMILESCc1cc(Br)cc2ncnc(Nc3cccnc3OC(C)C(=O)NCC(F)F)c12
InChIInChI=1S/C19H18BrF2N5O2/c1-10-6-12(20)7-14-16(10)17(26-9-25-14)27-13-4-3-5-23-19(13)29-11(2)18(28)24-8-15(21)22/h3-7,9,11,15H,8H2,1-2H3,(H,24,28)(H,25,26,27)
InChIKeyHTGDEQQKGDEDCK-UHFFFAOYSA-N
XLogP3.99
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.29
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(7-bromo-5-methylquinazolin-4-yl)amino]-2-pyridinyl]oxy]-N-(2,2-difluoroethyl)propanamide?
The IUPAC name of 2-[[3-[(7-bromo-5-methylquinazolin-4-yl)amino]-2-pyridinyl]oxy]-N-(2,2-difluoroethyl)propanamide (CID 123897315) is 2-[[3-[(7-bromo-5-methylquinazolin-4-yl)amino]-2-pyridinyl]oxy]-N-(2,2-difluoroethyl)propanamide.
What is the SMILES notation for 2-[[3-[(7-bromo-5-methylquinazolin-4-yl)amino]-2-pyridinyl]oxy]-N-(2,2-difluoroethyl)propanamide?
The canonical SMILES for 2-[[3-[(7-bromo-5-methylquinazolin-4-yl)amino]-2-pyridinyl]oxy]-N-(2,2-difluoroethyl)propanamide is Cc1cc(Br)cc2ncnc(Nc3cccnc3OC(C)C(=O)NCC(F)F)c12.
What is the InChIKey of 2-[[3-[(7-bromo-5-methylquinazolin-4-yl)amino]-2-pyridinyl]oxy]-N-(2,2-difluoroethyl)propanamide?
The InChIKey is HTGDEQQKGDEDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF2N5O2/c1-10-6-12(20)7-14-16(10)17(26-9-25-14)27-13-4-3-5-23-19(13)29-11(2)18(28)24-8-15(21)22/h3-7,9,11,15H,8H2,1-2H3,(H,24,28)(H,25,26,27).
What are the key properties of 2-[[3-[(7-bromo-5-methylquinazolin-4-yl)amino]-2-pyridinyl]oxy]-N-(2,2-difluoroethyl)propanamide?
2-[[3-[(7-bromo-5-methylquinazolin-4-yl)amino]-2-pyridinyl]oxy]-N-(2,2-difluoroethyl)propanamide has a molecular weight of 466.29 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(7-bromo-5-methylquinazolin-4-yl)amino]-2-pyridinyl]oxy]-N-(2,2-difluoroethyl)propanamide is sourced from PubChem (CID 123897315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).