4-[6-[(3S)-3-ethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C23H28F3N7O — CID 167142489

About 4-[6-[(3S)-3-ethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-[6-[(3S)-3-ethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 167142489) has the molecular formula C23H28F3N7O and a molecular weight of 475.52 g/mol. Its IUPAC name is 4-[6-[(3S)-3-ethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[6-[(3S)-3-ethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• PubChem CID: 167142489
• Molecular Formula: C23H28F3N7O
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.23
• IUPAC Name: 4-[6-[(3S)-3-ethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
• SMILES: CC[C@H]1COCCN1c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1
• InChI: InChI=1S/C23H28F3N7O/c1-2-15-13-34-9-8-33(15)19-6-5-16-17(11-28-21(16)31-19)20-18(23(24,25)26)12-29-22(32-20)30-14-4-3-7-27-10-14/h5-6,11-12,14-15,27H,2-4,7-10,13H2,1H3,(H,28,31)(H,29,30,32)/t14-,15-/m0/s1
• InChIKey: UUMGQHGVBRZLJI-GJZGRUSLSA-N
• XLogP: 3.82
• TPSA: 90.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(3S)-3-ethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The IUPAC name of 4-[6-[(3S)-3-ethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 167142489) is 4-[6-[(3S)-3-ethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

What is the SMILES notation for 4-[6-[(3S)-3-ethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The canonical SMILES for 4-[6-[(3S)-3-ethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CC[C@H]1COCCN1c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1.

What is the InChIKey of 4-[6-[(3S)-3-ethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

The InChIKey is UUMGQHGVBRZLJI-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H28F3N7O/c1-2-15-13-34-9-8-33(15)19-6-5-16-17(11-28-21(16)31-19)20-18(23(24,25)26)12-29-22(32-20)30-14-4-3-7-27-10-14/h5-6,11-12,14-15,27H,2-4,7-10,13H2,1H3,(H,28,31)(H,29,30,32)/t14-,15-/m0/s1.

What are the key properties of 4-[6-[(3S)-3-ethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?

4-[6-[(3S)-3-ethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 475.52 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(3S)-3-ethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 167142489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).