1-[2-chloro-4-[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea

C28H20ClF2N5O4 — CID 22667109

IUPAC1-[2-chloro-4-[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
SMILESCOc1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(Cl)c3)ncnc2cc1OCc1ccncc1
InChIInChI=1S/C28H20ClF2N5O4/c1-38-25-12-19-24(13-26(25)39-14-16-6-8-32-9-7-16)33-15-34-27(19)40-18-3-5-22(20(29)11-18)35-28(37)36-23-4-2-17(30)10-21(23)31/h2-13,15H,14H2,1H3,(H2,35,36,37)
InChIKeyFXNRGIHDZCQTFS-UHFFFAOYSA-N
MW563.95 g/mol
LogP6.98
Rot. Bonds8

About 1-[2-chloro-4-[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea

1-[2-chloro-4-[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea (PubChem CID 22667109) has the molecular formula C28H20ClF2N5O4 and a molecular weight of 563.95 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[2-chloro-4-[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
PubChem CID22667109
Molecular FormulaC28H20ClF2N5O4
Molecular Weight563.95 g/mol
Exact Mass563.12
IUPAC Name1-[2-chloro-4-[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
SMILESCOc1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(Cl)c3)ncnc2cc1OCc1ccncc1
InChIInChI=1S/C28H20ClF2N5O4/c1-38-25-12-19-24(13-26(25)39-14-16-6-8-32-9-7-16)33-15-34-27(19)40-18-3-5-22(20(29)11-18)35-28(37)36-23-4-2-17(30)10-21(23)31/h2-13,15H,14H2,1H3,(H2,35,36,37)
InChIKeyFXNRGIHDZCQTFS-UHFFFAOYSA-N
XLogP6.98
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.95
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[2-chloro-4-[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea (CID 22667109) is 1-[2-chloro-4-[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[2-chloro-4-[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[2-chloro-4-[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea is COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(Cl)c3)ncnc2cc1OCc1ccncc1.
What is the InChIKey of 1-[2-chloro-4-[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is FXNRGIHDZCQTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF2N5O4/c1-38-25-12-19-24(13-26(25)39-14-16-6-8-32-9-7-16)33-15-34-27(19)40-18-3-5-22(20(29)11-18)35-28(37)36-23-4-2-17(30)10-21(23)31/h2-13,15H,14H2,1H3,(H2,35,36,37).
What are the key properties of 1-[2-chloro-4-[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea?
1-[2-chloro-4-[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 563.95 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 22667109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).