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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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).