3-[7-[2-[2-(dimethylamino)ethyl-ethylamino]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid

C29H36F3N7O4 — CID 67385781

About 3-[7-[2-[2-(dimethylamino)ethyl-ethylamino]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid

3-[7-[2-[2-(dimethylamino)ethyl-ethylamino]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid (PubChem CID 67385781) has the molecular formula C29H36F3N7O4 and a molecular weight of 603.65 g/mol. Its IUPAC name is 3-[7-[2-[2-(dimethylamino)ethyl-ethylamino]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[7-[2-[2-(dimethylamino)ethyl-ethylamino]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid
• PubChem CID: 67385781
• Molecular Formula: C29H36F3N7O4
• Molecular Weight: 603.65 g/mol
• Exact Mass: 603.28
• IUPAC Name: 3-[7-[2-[2-(dimethylamino)ethyl-ethylamino]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid
• SMILES: CCN(CCN(C)C)c1cc(N2CCc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)ccn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H35N7O2.C2HF3O2/c1-4-32(13-12-31(2)3)24-19-21(8-10-28-24)34-11-9-23-25(20-6-5-7-22(35)18-20)29-27(30-26(23)34)33-14-16-36-17-15-33;3-2(4,5)1(6)7/h5-8,10,18-19,35H,4,9,11-17H2,1-3H3;(H,6,7)
• InChIKey: FUTDQUKYAQGODY-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 118.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[2-(dimethylamino)ethyl-ethylamino]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[7-[2-[2-(dimethylamino)ethyl-ethylamino]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid (CID 67385781) is 3-[7-[2-[2-(dimethylamino)ethyl-ethylamino]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[7-[2-[2-(dimethylamino)ethyl-ethylamino]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[7-[2-[2-(dimethylamino)ethyl-ethylamino]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid is CCN(CCN(C)C)c1cc(N2CCc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)ccn1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[7-[2-[2-(dimethylamino)ethyl-ethylamino]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid?

The InChIKey is FUTDQUKYAQGODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2.C2HF3O2/c1-4-32(13-12-31(2)3)24-19-21(8-10-28-24)34-11-9-23-25(20-6-5-7-22(35)18-20)29-27(30-26(23)34)33-14-16-36-17-15-33;3-2(4,5)1(6)7/h5-8,10,18-19,35H,4,9,11-17H2,1-3H3;(H,6,7).

What are the key properties of 3-[7-[2-[2-(dimethylamino)ethyl-ethylamino]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid?

3-[7-[2-[2-(dimethylamino)ethyl-ethylamino]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid has a molecular weight of 603.65 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[2-(dimethylamino)ethyl-ethylamino]-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67385781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).