[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid

C29H25F3N4O5 — CID 67385564

About [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid

[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 67385564) has the molecular formula C29H25F3N4O5 and a molecular weight of 566.54 g/mol. Its IUPAC name is [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 67385564
• Molecular Formula: C29H25F3N4O5
• Molecular Weight: 566.54 g/mol
• Exact Mass: 566.18
• IUPAC Name: [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(c1cccc2ccccc12)N1CCc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21
• InChI: InChI=1S/C27H24N4O3.C2HF3O2/c32-20-8-3-7-19(17-20)24-23-11-12-31(25(23)29-27(28-24)30-13-15-34-16-14-30)26(33)22-10-4-6-18-5-1-2-9-21(18)22;3-2(4,5)1(6)7/h1-10,17,32H,11-16H2;(H,6,7)
• InChIKey: FCGQIQJRMXHBDN-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.54
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 67385564) is [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccc2ccccc12)N1CCc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.

What is the InChIKey of [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid?

The InChIKey is FCGQIQJRMXHBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3.C2HF3O2/c32-20-8-3-7-19(17-20)24-23-11-12-31(25(23)29-27(28-24)30-13-15-34-16-14-30)26(33)22-10-4-6-18-5-1-2-9-21(18)22;3-2(4,5)1(6)7/h1-10,17,32H,11-16H2;(H,6,7).

What are the key properties of [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid?

[4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 566.54 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-hydroxyphenyl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-naphthalen-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67385564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).