2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile

C24H16ClFN6O3S — CID 170772253

About 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile

2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile (PubChem CID 170772253) has the molecular formula C24H16ClFN6O3S and a molecular weight of 522.95 g/mol. Its IUPAC name is 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile
• PubChem CID: 170772253
• Molecular Formula: C24H16ClFN6O3S
• Molecular Weight: 522.95 g/mol
• Exact Mass: 522.07
• IUPAC Name: 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile
• SMILES: COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4cnn(C)c24)c(=O)n3C2CC2C#N)c(Cl)cc1F
• InChI: InChI=1S/C24H16ClFN6O3S/c1-30-21-12(9-29-30)8-28-10-18(21)32-23(33)22-17(31(24(32)34)16-3-11(16)7-27)6-20(36-22)13-4-19(35-2)15(26)5-14(13)25/h4-6,8-11,16H,3H2,1-2H3
• InChIKey: KCWRLZMYJKETCE-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 107.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.95
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile?

The IUPAC name of 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile (CID 170772253) is 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4cnn(C)c24)c(=O)n3C2CC2C#N)c(Cl)cc1F.

What is the InChIKey of 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile?

The InChIKey is KCWRLZMYJKETCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN6O3S/c1-30-21-12(9-29-30)8-28-10-18(21)32-23(33)22-17(31(24(32)34)16-3-11(16)7-27)6-20(36-22)13-4-19(35-2)15(26)5-14(13)25/h4-6,8-11,16H,3H2,1-2H3.

What are the key properties of 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile?

2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile has a molecular weight of 522.95 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 170772253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).