4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile

C26H26ClF3N8O2 — CID 118550105

About 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile

4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile (PubChem CID 118550105) has the molecular formula C26H26ClF3N8O2 and a molecular weight of 575.00 g/mol. Its IUPAC name is 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile
• PubChem CID: 118550105
• Molecular Formula: C26H26ClF3N8O2
• Molecular Weight: 575.00 g/mol
• Exact Mass: 574.18
• IUPAC Name: 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3C#N)n2)c(OC2CC2)cc1C1CCN(C(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C26H26ClF3N8O2/c1-14-9-19(34-25-32-12-18(27)23(35-25)33-21-13-37(2)36-20(21)11-31)22(40-16-3-4-16)10-17(14)15-5-7-38(8-6-15)24(39)26(28,29)30/h9-10,12-13,15-16H,3-8H2,1-2H3,(H2,32,33,34,35)
• InChIKey: PMGBUPIAZGVJPP-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 120.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.00
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile?

The IUPAC name of 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile (CID 118550105) is 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile.

What is the SMILES notation for 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile?

The canonical SMILES for 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3C#N)n2)c(OC2CC2)cc1C1CCN(C(=O)C(F)(F)F)CC1.

What is the InChIKey of 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile?

The InChIKey is PMGBUPIAZGVJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N8O2/c1-14-9-19(34-25-32-12-18(27)23(35-25)33-21-13-37(2)36-20(21)11-31)22(40-16-3-4-16)10-17(14)15-5-7-38(8-6-15)24(39)26(28,29)30/h9-10,12-13,15-16H,3-8H2,1-2H3,(H2,32,33,34,35).

What are the key properties of 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile?

4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile has a molecular weight of 575.00 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-2-[2-cyclopropyloxy-5-methyl-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 118550105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).