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

C29H35F3N6O4 — CID 67385625

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

3-[7-[2-(3,3-dimethylbutylamino)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid (PubChem CID 67385625) has the molecular formula C29H35F3N6O4 and a molecular weight of 588.63 g/mol. Its IUPAC name is 3-[7-[2-(3,3-dimethylbutylamino)-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-(3,3-dimethylbutylamino)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid
• PubChem CID: 67385625
• Molecular Formula: C29H35F3N6O4
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.27
• IUPAC Name: 3-[7-[2-(3,3-dimethylbutylamino)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)CCNc1cc(N2CCc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)ccn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34N6O2.C2HF3O2/c1-27(2,3)9-11-29-23-18-20(7-10-28-23)33-12-8-22-24(19-5-4-6-21(34)17-19)30-26(31-25(22)33)32-13-15-35-16-14-32;3-2(4,5)1(6)7/h4-7,10,17-18,34H,8-9,11-16H2,1-3H3,(H,28,29);(H,6,7)
• InChIKey: KITYLWPUYIBKMC-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 123.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-(3,3-dimethylbutylamino)-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-(3,3-dimethylbutylamino)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid (CID 67385625) is 3-[7-[2-(3,3-dimethylbutylamino)-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-(3,3-dimethylbutylamino)-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-(3,3-dimethylbutylamino)-4-pyridinyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol;2,2,2-trifluoroacetic acid is CC(C)(C)CCNc1cc(N2CCc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)ccn1.O=C(O)C(F)(F)F.

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

The InChIKey is KITYLWPUYIBKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2.C2HF3O2/c1-27(2,3)9-11-29-23-18-20(7-10-28-23)33-12-8-22-24(19-5-4-6-21(34)17-19)30-26(31-25(22)33)32-13-15-35-16-14-32;3-2(4,5)1(6)7/h4-7,10,17-18,34H,8-9,11-16H2,1-3H3,(H,28,29);(H,6,7).

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

3-[7-[2-(3,3-dimethylbutylamino)-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 588.63 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-(3,3-dimethylbutylamino)-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 67385625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).