N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide

C25H23ClF3N5O3 — CID 56849848

IUPACN-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide
SMILESCC(C)(O)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C25H23ClF3N5O3/c1-24(2,36)23(35)30-9-11-34-10-8-19-21(34)22(32-14-31-19)33-16-6-7-20(18(26)13-16)37-17-5-3-4-15(12-17)25(27,28)29/h3-8,10,12-14,36H,9,11H2,1-2H3,(H,30,35)(H,31,32,33)
InChIKeyBWWLZGAQCJRAGF-UHFFFAOYSA-N
MW533.94 g/mol
LogP5.53
Rot. Bonds8

About N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide

N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide (PubChem CID 56849848) has the molecular formula C25H23ClF3N5O3 and a molecular weight of 533.94 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide
PubChem CID56849848
Molecular FormulaC25H23ClF3N5O3
Molecular Weight533.94 g/mol
Exact Mass533.14
IUPAC NameN-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide
SMILESCC(C)(O)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C25H23ClF3N5O3/c1-24(2,36)23(35)30-9-11-34-10-8-19-21(34)22(32-14-31-19)33-16-6-7-20(18(26)13-16)37-17-5-3-4-15(12-17)25(27,28)29/h3-8,10,12-14,36H,9,11H2,1-2H3,(H,30,35)(H,31,32,33)
InChIKeyBWWLZGAQCJRAGF-UHFFFAOYSA-N
XLogP5.53
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.94
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide (CID 56849848) is N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide is CC(C)(O)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.
What is the InChIKey of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is BWWLZGAQCJRAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O3/c1-24(2,36)23(35)30-9-11-34-10-8-19-21(34)22(32-14-31-19)33-16-6-7-20(18(26)13-16)37-17-5-3-4-15(12-17)25(27,28)29/h3-8,10,12-14,36H,9,11H2,1-2H3,(H,30,35)(H,31,32,33).
What are the key properties of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide?
N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 533.94 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 56849848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).