4-[[7-[2-[(5-bromo-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile

C28H24BrClN6O2S — CID 175809596

About 4-[[7-[2-[(5-bromo-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile

4-[[7-[2-[(5-bromo-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 175809596) has the molecular formula C28H24BrClN6O2S and a molecular weight of 623.96 g/mol. Its IUPAC name is 4-[[7-[2-[(5-bromo-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[7-[2-[(5-bromo-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile
• PubChem CID: 175809596
• Molecular Formula: C28H24BrClN6O2S
• Molecular Weight: 623.96 g/mol
• Exact Mass: 622.06
• IUPAC Name: 4-[[7-[2-[(5-bromo-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile
• SMILES: Cn1cc(Br)c(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)c1=O
• InChI: InChI=1S/C28H24BrClN6O2S/c1-34-14-22(29)26(37)36(27(34)38)13-19-12-23-25(39-19)20(2-6-33-23)21-11-18(30)10-17-3-9-35(24(17)21)16-28(15-31)4-7-32-8-5-28/h2-3,6,9-12,14,32H,4-5,7-8,13,16H2,1H3
• InChIKey: VJWAZVMHMCLHAA-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.96
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[2-[(5-bromo-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile?

The IUPAC name of 4-[[7-[2-[(5-bromo-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile (CID 175809596) is 4-[[7-[2-[(5-bromo-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile.

What is the SMILES notation for 4-[[7-[2-[(5-bromo-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile?

The canonical SMILES for 4-[[7-[2-[(5-bromo-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile is Cn1cc(Br)c(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)c1=O.

What is the InChIKey of 4-[[7-[2-[(5-bromo-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile?

The InChIKey is VJWAZVMHMCLHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrClN6O2S/c1-34-14-22(29)26(37)36(27(34)38)13-19-12-23-25(39-19)20(2-6-33-23)21-11-18(30)10-17-3-9-35(24(17)21)16-28(15-31)4-7-32-8-5-28/h2-3,6,9-12,14,32H,4-5,7-8,13,16H2,1H3.

What are the key properties of 4-[[7-[2-[(5-bromo-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile?

4-[[7-[2-[(5-bromo-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile has a molecular weight of 623.96 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[2-[(5-bromo-3-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-5-chloroindol-1-yl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 175809596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).