4-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-4-oxobutan-2-olate

C26H24ClF3N5O3- — CID 70701994

IUPAC4-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-4-oxobutan-2-olate
SMILESCC(C)([O-])CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C26H24ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34)/q-1
InChIKeyQGZVSVHWQCGWDX-UHFFFAOYSA-N
MW546.96 g/mol
LogP5.28
Rot. Bonds9

About 4-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-4-oxobutan-2-olate

4-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-4-oxobutan-2-olate (PubChem CID 70701994) has the molecular formula C26H24ClF3N5O3- and a molecular weight of 546.96 g/mol. Its IUPAC name is 4-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-4-oxobutan-2-olate.

Molecular Properties

Compound Name4-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-4-oxobutan-2-olate
PubChem CID70701994
Molecular FormulaC26H24ClF3N5O3-
Molecular Weight546.96 g/mol
Exact Mass546.15
IUPAC Name4-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-4-oxobutan-2-olate
SMILESCC(C)([O-])CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C26H24ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34)/q-1
InChIKeyQGZVSVHWQCGWDX-UHFFFAOYSA-N
XLogP5.28
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.96
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-4-oxobutan-2-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-4-oxobutan-2-olate?
The IUPAC name of 4-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-4-oxobutan-2-olate (CID 70701994) is 4-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-4-oxobutan-2-olate.
What is the SMILES notation for 4-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-4-oxobutan-2-olate?
The canonical SMILES for 4-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-4-oxobutan-2-olate is CC(C)([O-])CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.
What is the InChIKey of 4-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-4-oxobutan-2-olate?
The InChIKey is QGZVSVHWQCGWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N5O3/c1-25(2,37)14-22(36)31-9-11-35-10-8-20-23(35)24(33-15-32-20)34-17-6-7-21(19(27)13-17)38-18-5-3-4-16(12-18)26(28,29)30/h3-8,10,12-13,15H,9,11,14H2,1-2H3,(H,31,36)(H,32,33,34)/q-1.
What are the key properties of 4-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-4-oxobutan-2-olate?
4-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-4-oxobutan-2-olate has a molecular weight of 546.96 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-4-oxobutan-2-olate is sourced from PubChem (CID 70701994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).