2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile

C26H22ClFN6O3S — CID 171903207

About 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile

2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile (PubChem CID 171903207) has the molecular formula C26H22ClFN6O3S and a molecular weight of 553.02 g/mol. Its IUPAC name is 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile
• PubChem CID: 171903207
• Molecular Formula: C26H22ClFN6O3S
• Molecular Weight: 553.02 g/mol
• Exact Mass: 552.11
• IUPAC Name: 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(C)c24)C(=O)N3CC2(CC#N)CC2)c(Cl)cc1F
• InChI: InChI=1S/C26H22ClFN6O3S/c1-32-22-14(11-31-32)10-30-12-19(22)34-24(35)23-18(33(25(34)36)13-26(3-4-26)5-6-29)9-21(38-23)15-7-20(37-2)17(28)8-16(15)27/h7-12,18,23H,3-5,13H2,1-2H3
• InChIKey: MPBXWLPKTCJUFQ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 104.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.02
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile?

The IUPAC name of 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile (CID 171903207) is 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile.

What is the SMILES notation for 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile?

The canonical SMILES for 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(C)c24)C(=O)N3CC2(CC#N)CC2)c(Cl)cc1F.

What is the InChIKey of 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile?

The InChIKey is MPBXWLPKTCJUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN6O3S/c1-32-22-14(11-31-32)10-30-12-19(22)34-24(35)23-18(33(25(34)36)13-26(3-4-26)5-6-29)9-21(38-23)15-7-20(37-2)17(28)8-16(15)27/h7-12,18,23H,3-5,13H2,1-2H3.

What are the key properties of 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile?

2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile has a molecular weight of 553.02 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 171903207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).