2-[1-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1-methyl-2H-pyridin-5-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C27H29F3N8O — CID 90160935

About 2-[1-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1-methyl-2H-pyridin-5-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[1-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1-methyl-2H-pyridin-5-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 90160935) has the molecular formula C27H29F3N8O and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[1-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1-methyl-2H-pyridin-5-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1-methyl-2H-pyridin-5-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 90160935
• Molecular Formula: C27H29F3N8O
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.24
• IUPAC Name: 2-[1-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1-methyl-2H-pyridin-5-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1=CN(C)C(C2(O)CCN(C)CC2)C=C1
• InChI: InChI=1S/C27H29F3N8O/c1-16(17-4-5-22(38(3)15-17)26(39)6-8-37(2)9-7-26)35-25-34-12-18(11-31)23(36-25)21-14-33-24-20(21)10-19(13-32-24)27(28,29)30/h4-5,10,12-16,22,39H,6-9H2,1-3H3,(H,32,33)(H,34,35,36)
• InChIKey: HABVMCFTDBVGQL-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 116.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1-methyl-2H-pyridin-5-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[1-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1-methyl-2H-pyridin-5-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 90160935) is 2-[1-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1-methyl-2H-pyridin-5-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[1-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1-methyl-2H-pyridin-5-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[1-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1-methyl-2H-pyridin-5-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1=CN(C)C(C2(O)CCN(C)CC2)C=C1.

What is the InChIKey of 2-[1-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1-methyl-2H-pyridin-5-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is HABVMCFTDBVGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O/c1-16(17-4-5-22(38(3)15-17)26(39)6-8-37(2)9-7-26)35-25-34-12-18(11-31)23(36-25)21-14-33-24-20(21)10-19(13-32-24)27(28,29)30/h4-5,10,12-16,22,39H,6-9H2,1-3H3,(H,32,33)(H,34,35,36).

What are the key properties of 2-[1-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1-methyl-2H-pyridin-5-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[1-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1-methyl-2H-pyridin-5-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 538.58 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(4-hydroxy-1-methylpiperidin-4-yl)-1-methyl-2H-pyridin-5-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90160935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).