2-[[4-[[1-[[2-cyano-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide

C38H48FN9O3S — CID 142493174

About 2-[[4-[[1-[[2-cyano-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide

2-[[4-[[1-[[2-cyano-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide (PubChem CID 142493174) has the molecular formula C38H48FN9O3S and a molecular weight of 729.93 g/mol. Its IUPAC name is 2-[[4-[[1-[[2-cyano-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 2-[[4-[[1-[[2-cyano-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide
• PubChem CID: 142493174
• Molecular Formula: C38H48FN9O3S
• Molecular Weight: 729.93 g/mol
• Exact Mass: 729.36
• IUPAC Name: 2-[[4-[[1-[[2-cyano-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide
• SMILES: Cc1c(CN2CCC(Nc3ncncc3Cc3ccc(F)cc3C(=O)N(C)C)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C38H48FN9O3S/c1-26(46-14-16-47(17-15-46)52(5,50)51)23-48-33(21-40)20-34-27(2)29(7-9-36(34)48)24-45-12-10-32(11-13-45)43-37-30(22-41-25-42-37)18-28-6-8-31(39)19-35(28)38(49)44(3)4/h6-9,19-20,22,25-26,32H,10-18,23-24H2,1-5H3,(H,41,42,43)
• InChIKey: AZGVIDBLAQCCSC-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 130.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.93
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[1-[[2-cyano-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide?

The IUPAC name of 2-[[4-[[1-[[2-cyano-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide (CID 142493174) is 2-[[4-[[1-[[2-cyano-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide.

What is the SMILES notation for 2-[[4-[[1-[[2-cyano-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide?

The canonical SMILES for 2-[[4-[[1-[[2-cyano-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide is Cc1c(CN2CCC(Nc3ncncc3Cc3ccc(F)cc3C(=O)N(C)C)CC2)ccc2c1cc(C#N)n2CC(C)N1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of 2-[[4-[[1-[[2-cyano-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide?

The InChIKey is AZGVIDBLAQCCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48FN9O3S/c1-26(46-14-16-47(17-15-46)52(5,50)51)23-48-33(21-40)20-34-27(2)29(7-9-36(34)48)24-45-12-10-32(11-13-45)43-37-30(22-41-25-42-37)18-28-6-8-31(39)19-35(28)38(49)44(3)4/h6-9,19-20,22,25-26,32H,10-18,23-24H2,1-5H3,(H,41,42,43).

What are the key properties of 2-[[4-[[1-[[2-cyano-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide?

2-[[4-[[1-[[2-cyano-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide has a molecular weight of 729.93 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[1-[[2-cyano-4-methyl-1-[2-(4-methylsulfonylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperidin-4-yl]amino]pyrimidin-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 142493174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).