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]cyclopropane-1-carbonitrile

C25H20ClFN6O3S — CID 171903193

About 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]cyclopropane-1-carbonitrile

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]cyclopropane-1-carbonitrile (PubChem CID 171903193) has the molecular formula C25H20ClFN6O3S and a molecular weight of 538.99 g/mol. Its IUPAC name is 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]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 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]cyclopropane-1-carbonitrile
• PubChem CID: 171903193
• Molecular Formula: C25H20ClFN6O3S
• Molecular Weight: 538.99 g/mol
• Exact Mass: 538.10
• IUPAC Name: 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]cyclopropane-1-carbonitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(C)c24)C(=O)N3CC2(C#N)CC2)c(Cl)cc1F
• InChI: InChI=1S/C25H20ClFN6O3S/c1-31-21-13(9-30-31)8-29-10-18(21)33-23(34)22-17(32(24(33)35)12-25(11-28)3-4-25)7-20(37-22)14-5-19(36-2)16(27)6-15(14)26/h5-10,17,22H,3-4,12H2,1-2H3
• InChIKey: MPLCJCNBDVURQV-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 104.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.99
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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]cyclopropane-1-carbonitrile?

The IUPAC name of 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]cyclopropane-1-carbonitrile (CID 171903193) is 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]cyclopropane-1-carbonitrile.

What is the SMILES notation for 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]cyclopropane-1-carbonitrile?

The canonical SMILES for 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]cyclopropane-1-carbonitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(C)c24)C(=O)N3CC2(C#N)CC2)c(Cl)cc1F.

What is the InChIKey of 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]cyclopropane-1-carbonitrile?

The InChIKey is MPLCJCNBDVURQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN6O3S/c1-31-21-13(9-30-31)8-29-10-18(21)33-23(34)22-17(32(24(33)35)12-25(11-28)3-4-25)7-20(37-22)14-5-19(36-2)16(27)6-15(14)26/h5-10,17,22H,3-4,12H2,1-2H3.

What are the key properties of 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]cyclopropane-1-carbonitrile?

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]cyclopropane-1-carbonitrile has a molecular weight of 538.99 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171903193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).