N-[3-(dimethylamino)propyl]-3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzamide;2,2,2-trifluoroacetic acid

C29H34F3N7O4 — CID 67386398

About N-[3-(dimethylamino)propyl]-3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzamide;2,2,2-trifluoroacetic acid

N-[3-(dimethylamino)propyl]-3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 67386398) has the molecular formula C29H34F3N7O4 and a molecular weight of 601.63 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67386398
• Molecular Formula: C29H34F3N7O4
• Molecular Weight: 601.63 g/mol
• Exact Mass: 601.26
• IUPAC Name: N-[3-(dimethylamino)propyl]-3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)CCCNC(=O)c1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H33N7O2.C2HF3O2/c1-32(2)13-4-10-29-26(35)21-6-3-5-20(19-21)24-23-9-14-34(22-7-11-28-12-8-22)25(23)31-27(30-24)33-15-17-36-18-16-33;3-2(4,5)1(6)7/h3,5-8,11-12,19H,4,9-10,13-18H2,1-2H3,(H,29,35);(H,6,7)
• InChIKey: QMPGPAQZJOGSJQ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.63
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-(dimethylamino)propyl]-3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzamide;2,2,2-trifluoroacetic acid (CID 67386398) is N-[3-(dimethylamino)propyl]-3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-(dimethylamino)propyl]-3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzamide;2,2,2-trifluoroacetic acid is CN(C)CCCNC(=O)c1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccncc2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-(dimethylamino)propyl]-3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is QMPGPAQZJOGSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2.C2HF3O2/c1-32(2)13-4-10-29-26(35)21-6-3-5-20(19-21)24-23-9-14-34(22-7-11-28-12-8-22)25(23)31-27(30-24)33-15-17-36-18-16-33;3-2(4,5)1(6)7/h3,5-8,11-12,19H,4,9-10,13-18H2,1-2H3,(H,29,35);(H,6,7).

What are the key properties of N-[3-(dimethylamino)propyl]-3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzamide;2,2,2-trifluoroacetic acid?

N-[3-(dimethylamino)propyl]-3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 601.63 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-3-(2-morpholin-4-yl-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67386398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).