N-[2-[4-[(4-amino-3,5,6-trifluoro-2-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine

C22H16F5N5O2 — CID 59223067

IUPACN-[2-[4-[(4-amino-3,5,6-trifluoro-2-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine
SMILESCOc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1nc(F)c(F)c(N)c1F
InChIInChI=1S/C22H16F5N5O2/c1-33-14-8-10(2-5-13(14)34-22-17(26)18(28)16(25)20(27)32-22)6-7-29-21-15-11(23)3-4-12(24)19(15)30-9-31-21/h2-5,8-9H,6-7H2,1H3,(H2,28,32)(H,29,30,31)
InChIKeyZEQPYUICBRUKNG-UHFFFAOYSA-N
MW477.39 g/mol
LogP4.76
Rot. Bonds7

About N-[2-[4-[(4-amino-3,5,6-trifluoro-2-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine

N-[2-[4-[(4-amino-3,5,6-trifluoro-2-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine (PubChem CID 59223067) has the molecular formula C22H16F5N5O2 and a molecular weight of 477.39 g/mol. Its IUPAC name is N-[2-[4-[(4-amino-3,5,6-trifluoro-2-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[(4-amino-3,5,6-trifluoro-2-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine
PubChem CID59223067
Molecular FormulaC22H16F5N5O2
Molecular Weight477.39 g/mol
Exact Mass477.12
IUPAC NameN-[2-[4-[(4-amino-3,5,6-trifluoro-2-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine
SMILESCOc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1nc(F)c(F)c(N)c1F
InChIInChI=1S/C22H16F5N5O2/c1-33-14-8-10(2-5-13(14)34-22-17(26)18(28)16(25)20(27)32-22)6-7-29-21-15-11(23)3-4-12(24)19(15)30-9-31-21/h2-5,8-9H,6-7H2,1H3,(H2,28,32)(H,29,30,31)
InChIKeyZEQPYUICBRUKNG-UHFFFAOYSA-N
XLogP4.76
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-[(2-chloro-4-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine
CID 59223050
N-[2-[4-[[4,5-difluoro-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-methylphenyl]ethyl]-5,8-difluoroquinazolin-4-amine
CID 46184388
4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541701
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541754
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22541634
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541698
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22541569
N-[2-[4-[(2-chloro-4-pyridinyl)oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
CID 59222987
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
CID 2009604
4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541596
N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22541708
N-[2-(4-fluorophenyl)ethyl]-7,8-dimethoxyquinazolin-4-amine
CID 110431423

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-amino-3,5,6-trifluoro-2-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The IUPAC name of N-[2-[4-[(4-amino-3,5,6-trifluoro-2-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine (CID 59223067) is N-[2-[4-[(4-amino-3,5,6-trifluoro-2-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine.
What is the SMILES notation for N-[2-[4-[(4-amino-3,5,6-trifluoro-2-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The canonical SMILES for N-[2-[4-[(4-amino-3,5,6-trifluoro-2-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine is COc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1nc(F)c(F)c(N)c1F.
What is the InChIKey of N-[2-[4-[(4-amino-3,5,6-trifluoro-2-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The InChIKey is ZEQPYUICBRUKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N5O2/c1-33-14-8-10(2-5-13(14)34-22-17(26)18(28)16(25)20(27)32-22)6-7-29-21-15-11(23)3-4-12(24)19(15)30-9-31-21/h2-5,8-9H,6-7H2,1H3,(H2,28,32)(H,29,30,31).
What are the key properties of N-[2-[4-[(4-amino-3,5,6-trifluoro-2-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
N-[2-[4-[(4-amino-3,5,6-trifluoro-2-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine has a molecular weight of 477.39 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-amino-3,5,6-trifluoro-2-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine is sourced from PubChem (CID 59223067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).