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

C27H27ClF3N5O3 — CID 123703092

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

N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-methoxy-3-methylbutanamide (PubChem CID 123703092) has the molecular formula C27H27ClF3N5O3 and a molecular weight of 561.99 g/mol. Its IUPAC name is N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-methoxy-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-methoxy-3-methylbutanamide
• PubChem CID: 123703092
• Molecular Formula: C27H27ClF3N5O3
• Molecular Weight: 561.99 g/mol
• Exact Mass: 561.18
• IUPAC Name: N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-methoxy-3-methylbutanamide
• SMILES: COC(C)(C)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
• InChI: InChI=1S/C27H27ClF3N5O3/c1-26(2,38-3)15-23(37)32-10-12-36-11-9-21-24(36)25(34-16-33-21)35-18-7-8-22(20(28)14-18)39-19-6-4-5-17(13-19)27(29,30)31/h4-9,11,13-14,16H,10,12,15H2,1-3H3,(H,32,37)(H,33,34,35)
• InChIKey: FDULRFDJFYNZES-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.99
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-3-methoxy-3-methylbutanamide?

The IUPAC name of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-methoxy-3-methylbutanamide (CID 123703092) is N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-methoxy-3-methylbutanamide.

What is the SMILES notation for N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-methoxy-3-methylbutanamide?

The canonical SMILES for N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-methoxy-3-methylbutanamide is COC(C)(C)CC(=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]-3-methoxy-3-methylbutanamide?

The InChIKey is FDULRFDJFYNZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O3/c1-26(2,38-3)15-23(37)32-10-12-36-11-9-21-24(36)25(34-16-33-21)35-18-7-8-22(20(28)14-18)39-19-6-4-5-17(13-19)27(29,30)31/h4-9,11,13-14,16H,10,12,15H2,1-3H3,(H,32,37)(H,33,34,35).

What are the key properties of N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-methoxy-3-methylbutanamide?

N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-methoxy-3-methylbutanamide has a molecular weight of 561.99 g/mol, XLogP of 6.57, 10 rotatable bonds, 2 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]-3-methoxy-3-methylbutanamide is sourced from PubChem (CID 123703092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).