1-[4-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one

C25H36F3N5O2 — CID 165077153

About 1-[4-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one

1-[4-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one (PubChem CID 165077153) has the molecular formula C25H36F3N5O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 1-[4-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
• PubChem CID: 165077153
• Molecular Formula: C25H36F3N5O2
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.28
• IUPAC Name: 1-[4-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
• SMILES: CCN(CC1CCC(C(F)(F)F)CC1)c1ncnc2c1ccn2CC1CCN(CC(C)=O)CC1O
• InChI: InChI=1S/C25H36F3N5O2/c1-3-32(13-18-4-6-20(7-5-18)25(26,27)28)23-21-9-11-33(24(21)30-16-29-23)14-19-8-10-31(12-17(2)34)15-22(19)35/h9,11,16,18-20,22,35H,3-8,10,12-15H2,1-2H3
• InChIKey: WPDDWYOFJFMIHA-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?

The IUPAC name of 1-[4-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one (CID 165077153) is 1-[4-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one.

What is the SMILES notation for 1-[4-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?

The canonical SMILES for 1-[4-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one is CCN(CC1CCC(C(F)(F)F)CC1)c1ncnc2c1ccn2CC1CCN(CC(C)=O)CC1O.

What is the InChIKey of 1-[4-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?

The InChIKey is WPDDWYOFJFMIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3N5O2/c1-3-32(13-18-4-6-20(7-5-18)25(26,27)28)23-21-9-11-33(24(21)30-16-29-23)14-19-8-10-31(12-17(2)34)15-22(19)35/h9,11,16,18-20,22,35H,3-8,10,12-15H2,1-2H3.

What are the key properties of 1-[4-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?

1-[4-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one has a molecular weight of 495.59 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one is sourced from PubChem (CID 165077153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).