N-cyclopentyl-5-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C31H34F3N5O2 — CID 44526193

About N-cyclopentyl-5-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-cyclopentyl-5-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44526193) has the molecular formula C31H34F3N5O2 and a molecular weight of 565.64 g/mol. Its IUPAC name is N-cyclopentyl-5-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-cyclopentyl-5-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 44526193
• Molecular Formula: C31H34F3N5O2
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.27
• IUPAC Name: N-cyclopentyl-5-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.c1ccc(C2CCN(Cc3ccc(-c4c[nH]c5nc(NC6CCCC6)ncc45)cc3)CC2)cc1
• InChI: InChI=1S/C29H33N5.C2HF3O2/c1-2-6-22(7-3-1)23-14-16-34(17-15-23)20-21-10-12-24(13-11-21)26-18-30-28-27(26)19-31-29(33-28)32-25-8-4-5-9-25;3-2(4,5)1(6)7/h1-3,6-7,10-13,18-19,23,25H,4-5,8-9,14-17,20H2,(H2,30,31,32,33);(H,6,7)
• InChIKey: GCLTWFQRDDINGY-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-5-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-cyclopentyl-5-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 44526193) is N-cyclopentyl-5-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-cyclopentyl-5-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-cyclopentyl-5-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(C2CCN(Cc3ccc(-c4c[nH]c5nc(NC6CCCC6)ncc45)cc3)CC2)cc1.

What is the InChIKey of N-cyclopentyl-5-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is GCLTWFQRDDINGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5.C2HF3O2/c1-2-6-22(7-3-1)23-14-16-34(17-15-23)20-21-10-12-24(13-11-21)26-18-30-28-27(26)19-31-29(33-28)32-25-8-4-5-9-25;3-2(4,5)1(6)7/h1-3,6-7,10-13,18-19,23,25H,4-5,8-9,14-17,20H2,(H2,30,31,32,33);(H,6,7).

What are the key properties of N-cyclopentyl-5-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

N-cyclopentyl-5-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 565.64 g/mol, XLogP of 6.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-5-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).