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

C22H17ClF2N4O2 — CID 59223050

IUPACN-[2-[4-[(2-chloro-4-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine
SMILESCOc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1ccnc(Cl)c1
InChIInChI=1S/C22H17ClF2N4O2/c1-30-18-10-13(2-5-17(18)31-14-7-9-26-19(23)11-14)6-8-27-22-20-15(24)3-4-16(25)21(20)28-12-29-22/h2-5,7,9-12H,6,8H2,1H3,(H,27,28,29)
InChIKeyKVUKAGDLONGXOG-UHFFFAOYSA-N
MW442.85 g/mol
LogP5.41
Rot. Bonds7

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

N-[2-[4-[(2-chloro-4-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine (PubChem CID 59223050) has the molecular formula C22H17ClF2N4O2 and a molecular weight of 442.85 g/mol. Its IUPAC name is N-[2-[4-[(2-chloro-4-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[(2-chloro-4-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine
PubChem CID59223050
Molecular FormulaC22H17ClF2N4O2
Molecular Weight442.85 g/mol
Exact Mass442.10
IUPAC NameN-[2-[4-[(2-chloro-4-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine
SMILESCOc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1ccnc(Cl)c1
InChIInChI=1S/C22H17ClF2N4O2/c1-30-18-10-13(2-5-17(18)31-14-7-9-26-19(23)11-14)6-8-27-22-20-15(24)3-4-16(25)21(20)28-12-29-22/h2-5,7,9-12H,6,8H2,1H3,(H,27,28,29)
InChIKeyKVUKAGDLONGXOG-UHFFFAOYSA-N
XLogP5.41
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.85
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
CID 59222987
N-[2-[4-[(4-amino-3,5,6-trifluoro-2-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine
CID 59223067
4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541701
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 20873343
N-[2-[4-[[4,5-difluoro-6-(trifluoromethyl)-2-pyridinyl]oxy]-3-methylphenyl]ethyl]-5,8-difluoroquinazolin-4-amine
CID 46184388
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 118302959
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541754
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-fluoro-5H-pyrimido[5,4-b]indol-4-amine
CID 2009604
1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 1315366
2-chloro-4-(2-methoxyphenoxy)pyridine
CID 63777956
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22541634
N-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-amine
CID 701177

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-chloro-4-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The IUPAC name of N-[2-[4-[(2-chloro-4-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine (CID 59223050) is N-[2-[4-[(2-chloro-4-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine.
What is the SMILES notation for N-[2-[4-[(2-chloro-4-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The canonical SMILES for N-[2-[4-[(2-chloro-4-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine is COc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1ccnc(Cl)c1.
What is the InChIKey of N-[2-[4-[(2-chloro-4-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The InChIKey is KVUKAGDLONGXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4O2/c1-30-18-10-13(2-5-17(18)31-14-7-9-26-19(23)11-14)6-8-27-22-20-15(24)3-4-16(25)21(20)28-12-29-22/h2-5,7,9-12H,6,8H2,1H3,(H,27,28,29).
What are the key properties of N-[2-[4-[(2-chloro-4-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
N-[2-[4-[(2-chloro-4-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine has a molecular weight of 442.85 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2-chloro-4-pyridinyl)oxy]-3-methoxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine is sourced from PubChem (CID 59223050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).