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

C30H29ClN6O2S — CID 172742121

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

4-[[5-chloro-7-[2-[(3-ethyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 172742121) has the molecular formula C30H29ClN6O2S and a molecular weight of 573.12 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[(3-ethyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[5-chloro-7-[2-[(3-ethyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• PubChem CID: 172742121
• Molecular Formula: C30H29ClN6O2S
• Molecular Weight: 573.12 g/mol
• Exact Mass: 572.18
• IUPAC Name: 4-[[5-chloro-7-[2-[(3-ethyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• SMILES: CCn1cc(C)c(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)c1=O
• InChI: InChI=1S/C30H29ClN6O2S/c1-3-35-15-19(2)28(38)37(29(35)39)16-22-14-25-27(40-22)23(4-8-34-25)24-13-21(31)12-20-5-11-36(26(20)24)18-30(17-32)6-9-33-10-7-30/h4-5,8,11-15,33H,3,6-7,9-10,16,18H2,1-2H3
• InChIKey: JFYAYPAFTXQZGR-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.12
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[5-chloro-7-[2-[(3-ethyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (CID 172742121) is 4-[[5-chloro-7-[2-[(3-ethyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.

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

The canonical SMILES for 4-[[5-chloro-7-[2-[(3-ethyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is CCn1cc(C)c(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)c1=O.

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

The InChIKey is JFYAYPAFTXQZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O2S/c1-3-35-15-19(2)28(38)37(29(35)39)16-22-14-25-27(40-22)23(4-8-34-25)24-13-21(31)12-20-5-11-36(26(20)24)18-30(17-32)6-9-33-10-7-30/h4-5,8,11-15,33H,3,6-7,9-10,16,18H2,1-2H3.

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

4-[[5-chloro-7-[2-[(3-ethyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile has a molecular weight of 573.12 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-7-[2-[(3-ethyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 172742121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).