5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

C24H20FN9O3S — CID 15604613

About 5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide

5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (PubChem CID 15604613) has the molecular formula C24H20FN9O3S and a molecular weight of 533.55 g/mol. Its IUPAC name is 5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
• PubChem CID: 15604613
• Molecular Formula: C24H20FN9O3S
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.14
• IUPAC Name: 5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
• SMILES: Cc1ccc(Nc2ncc(F)c(Nc3ccc(OCC#N)c(-c4[nH]ncc4CC#N)c3)n2)cc1S(N)(=O)=O
• InChI: InChI=1S/C24H20FN9O3S/c1-14-2-3-17(11-21(14)38(28,35)36)32-24-29-13-19(25)23(33-24)31-16-4-5-20(37-9-8-27)18(10-16)22-15(6-7-26)12-30-34-22/h2-5,10-13H,6,9H2,1H3,(H,30,34)(H2,28,35,36)(H2,29,31,32,33)
• InChIKey: KFKIOYGBPGJHBO-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 195.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?

The IUPAC name of 5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide (CID 15604613) is 5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide.

What is the SMILES notation for 5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?

The canonical SMILES for 5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is Cc1ccc(Nc2ncc(F)c(Nc3ccc(OCC#N)c(-c4[nH]ncc4CC#N)c3)n2)cc1S(N)(=O)=O.

What is the InChIKey of 5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?

The InChIKey is KFKIOYGBPGJHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN9O3S/c1-14-2-3-17(11-21(14)38(28,35)36)32-24-29-13-19(25)23(33-24)31-16-4-5-20(37-9-8-27)18(10-16)22-15(6-7-26)12-30-34-22/h2-5,10-13H,6,9H2,1H3,(H,30,34)(H2,28,35,36)(H2,29,31,32,33).

What are the key properties of 5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide?

5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide has a molecular weight of 533.55 g/mol, XLogP of 3.42, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[4-(cyanomethoxy)-3-[4-(cyanomethyl)-1H-pyrazol-5-yl]anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 15604613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).