1-[3-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea

C32H30F3N7O5 — CID 58267813

IUPAC1-[3-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea
SMILESCOc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)nn4-c4ccccc4)c3)ncnc2cc1OCCN1CCOCC1
InChIInChI=1S/C32H30F3N7O5/c1-44-26-17-24-25(18-27(26)46-15-12-41-10-13-45-14-11-41)36-20-37-30(24)47-23-9-5-6-21(16-23)38-31(43)39-29-19-28(32(33,34)35)40-42(29)22-7-3-2-4-8-22/h2-9,16-20H,10-15H2,1H3,(H2,38,39,43)
InChIKeyPRLKZEKZLBIOEC-UHFFFAOYSA-N
MW649.63 g/mol
LogP5.99
Rot. Bonds10

About 1-[3-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea

1-[3-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea (PubChem CID 58267813) has the molecular formula C32H30F3N7O5 and a molecular weight of 649.63 g/mol. Its IUPAC name is 1-[3-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[3-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea
PubChem CID58267813
Molecular FormulaC32H30F3N7O5
Molecular Weight649.63 g/mol
Exact Mass649.23
IUPAC Name1-[3-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea
SMILESCOc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)nn4-c4ccccc4)c3)ncnc2cc1OCCN1CCOCC1
InChIInChI=1S/C32H30F3N7O5/c1-44-26-17-24-25(18-27(26)46-15-12-41-10-13-45-14-11-41)36-20-37-30(24)47-23-9-5-6-21(16-23)38-31(43)39-29-19-28(32(33,34)35)40-42(29)22-7-3-2-4-8-22/h2-9,16-20H,10-15H2,1H3,(H2,38,39,43)
InChIKeyPRLKZEKZLBIOEC-UHFFFAOYSA-N
XLogP5.99
TPSA124.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.63
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
The IUPAC name of 1-[3-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea (CID 58267813) is 1-[3-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea.
What is the SMILES notation for 1-[3-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
The canonical SMILES for 1-[3-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea is COc1cc2c(Oc3cccc(NC(=O)Nc4cc(C(F)(F)F)nn4-c4ccccc4)c3)ncnc2cc1OCCN1CCOCC1.
What is the InChIKey of 1-[3-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
The InChIKey is PRLKZEKZLBIOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N7O5/c1-44-26-17-24-25(18-27(26)46-15-12-41-10-13-45-14-11-41)36-20-37-30(24)47-23-9-5-6-21(16-23)38-31(43)39-29-19-28(32(33,34)35)40-42(29)22-7-3-2-4-8-22/h2-9,16-20H,10-15H2,1H3,(H2,38,39,43).
What are the key properties of 1-[3-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea?
1-[3-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea has a molecular weight of 649.63 g/mol, XLogP of 5.99, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]oxyphenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea is sourced from PubChem (CID 58267813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).