1-[4-(3-amino-1-morpholin-4-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C27H23F4N5O2 — CID 73295717

IUPAC1-[4-(3-amino-1-morpholin-4-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1cc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cccc2c(N2CCOCC2)n1
InChIInChI=1S/C27H23F4N5O2/c28-22-9-6-17(27(29,30)31)14-23(22)34-26(37)33-18-7-4-16(5-8-18)19-2-1-3-20-21(19)15-24(32)35-25(20)36-10-12-38-13-11-36/h1-9,14-15H,10-13H2,(H2,32,35)(H2,33,34,37)
InChIKeyIITVDXPAZSCBGQ-UHFFFAOYSA-N
MW525.51 g/mol
LogP6.12
Rot. Bonds4

About 1-[4-(3-amino-1-morpholin-4-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-(3-amino-1-morpholin-4-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 73295717) has the molecular formula C27H23F4N5O2 and a molecular weight of 525.51 g/mol. Its IUPAC name is 1-[4-(3-amino-1-morpholin-4-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-1-morpholin-4-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID73295717
Molecular FormulaC27H23F4N5O2
Molecular Weight525.51 g/mol
Exact Mass525.18
IUPAC Name1-[4-(3-amino-1-morpholin-4-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1cc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cccc2c(N2CCOCC2)n1
InChIInChI=1S/C27H23F4N5O2/c28-22-9-6-17(27(29,30)31)14-23(22)34-26(37)33-18-7-4-16(5-8-18)19-2-1-3-20-21(19)15-24(32)35-25(20)36-10-12-38-13-11-36/h1-9,14-15H,10-13H2,(H2,32,35)(H2,33,34,37)
InChIKeyIITVDXPAZSCBGQ-UHFFFAOYSA-N
XLogP6.12
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1-morpholin-4-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-amino-1-morpholin-4-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 73295717) is 1-[4-(3-amino-1-morpholin-4-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-1-morpholin-4-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-amino-1-morpholin-4-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1cc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cccc2c(N2CCOCC2)n1.
What is the InChIKey of 1-[4-(3-amino-1-morpholin-4-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is IITVDXPAZSCBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O2/c28-22-9-6-17(27(29,30)31)14-23(22)34-26(37)33-18-7-4-16(5-8-18)19-2-1-3-20-21(19)15-24(32)35-25(20)36-10-12-38-13-11-36/h1-9,14-15H,10-13H2,(H2,32,35)(H2,33,34,37).
What are the key properties of 1-[4-(3-amino-1-morpholin-4-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-(3-amino-1-morpholin-4-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 525.51 g/mol, XLogP of 6.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1-morpholin-4-ylisoquinolin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 73295717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).