(2S)-N-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide

C27H27F3N6O2 — CID 70901353

About (2S)-N-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide

(2S)-N-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 70901353) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is (2S)-N-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 70901353
• Molecular Formula: C27H27F3N6O2
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.21
• IUPAC Name: (2S)-N-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cc(Nc2ncnc3ccn(CCNC(=O)[C@@H]4CCCN4)c23)ccc1Oc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H27F3N6O2/c1-17-14-19(7-8-23(17)38-20-5-2-4-18(15-20)27(28,29)30)35-25-24-21(33-16-34-25)9-12-36(24)13-11-32-26(37)22-6-3-10-31-22/h2,4-5,7-9,12,14-16,22,31H,3,6,10-11,13H2,1H3,(H,32,37)(H,33,34,35)/t22-/m0/s1
• InChIKey: BLUJWUAFOHBOIN-QFIPXVFZSA-N
• XLogP: 5.16
• TPSA: 93.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide (CID 70901353) is (2S)-N-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide is Cc1cc(Nc2ncnc3ccn(CCNC(=O)[C@@H]4CCCN4)c23)ccc1Oc1cccc(C(F)(F)F)c1.

What is the InChIKey of (2S)-N-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is BLUJWUAFOHBOIN-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-17-14-19(7-8-23(17)38-20-5-2-4-18(15-20)27(28,29)30)35-25-24-21(33-16-34-25)9-12-36(24)13-11-32-26(37)22-6-3-10-31-22/h2,4-5,7-9,12,14-16,22,31H,3,6,10-11,13H2,1H3,(H,32,37)(H,33,34,35)/t22-/m0/s1.

What are the key properties of (2S)-N-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide?

(2S)-N-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 524.55 g/mol, XLogP of 5.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[4-[3-methyl-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70901353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).