5-[3-chloro-2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile

C28H19ClN8O2S — CID 171903476

About 5-[3-chloro-2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile

5-[3-chloro-2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile (PubChem CID 171903476) has the molecular formula C28H19ClN8O2S and a molecular weight of 567.03 g/mol. Its IUPAC name is 5-[3-chloro-2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-chloro-2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile
• PubChem CID: 171903476
• Molecular Formula: C28H19ClN8O2S
• Molecular Weight: 567.03 g/mol
• Exact Mass: 566.10
• IUPAC Name: 5-[3-chloro-2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile
• SMILES: Cn1ncc2cncc(N3C(=O)C4SC(c5c(Cl)cccc5-c5cncc(C#N)c5)=CC4N(CCC#N)C3=O)c21
• InChI: InChI=1S/C28H19ClN8O2S/c1-35-25-18(14-34-35)13-33-15-22(25)37-27(38)26-21(36(28(37)39)7-3-6-30)9-23(40-26)24-19(4-2-5-20(24)29)17-8-16(10-31)11-32-12-17/h2,4-5,8-9,11-15,21,26H,3,7H2,1H3
• InChIKey: JUZBNABQHGEXRO-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 131.80 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.03
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[3-chloro-2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile (CID 171903476) is 5-[3-chloro-2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[3-chloro-2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[3-chloro-2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile is Cn1ncc2cncc(N3C(=O)C4SC(c5c(Cl)cccc5-c5cncc(C#N)c5)=CC4N(CCC#N)C3=O)c21.

What is the InChIKey of 5-[3-chloro-2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile?

The InChIKey is JUZBNABQHGEXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN8O2S/c1-35-25-18(14-34-35)13-33-15-22(25)37-27(38)26-21(36(28(37)39)7-3-6-30)9-23(40-26)24-19(4-2-5-20(24)29)17-8-16(10-31)11-32-12-17/h2,4-5,8-9,11-15,21,26H,3,7H2,1H3.

What are the key properties of 5-[3-chloro-2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile?

5-[3-chloro-2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile has a molecular weight of 567.03 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-chloro-2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 171903476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).