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

C26H21ClFN7O3S — CID 171903237

About 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropyltriazolo[4,5-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-cyclopropyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile (PubChem CID 171903237) has the molecular formula C26H21ClFN7O3S and a molecular weight of 566.02 g/mol. Its IUPAC name is 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropyltriazolo[4,5-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-cyclopropyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 171903237
• Molecular Formula: C26H21ClFN7O3S
• Molecular Weight: 566.02 g/mol
• Exact Mass: 565.11
• IUPAC Name: 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropyltriazolo[4,5-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(c2cncc4nnn(C5CC5)c24)C(=O)N3CC2(C#N)CC2)c(Cl)cc1F
• InChI: InChI=1S/C26H21ClFN7O3S/c1-38-20-6-14(15(27)7-16(20)28)21-8-18-23(39-21)24(36)34(25(37)33(18)12-26(11-29)4-5-26)19-10-30-9-17-22(19)35(32-31-17)13-2-3-13/h6-10,13,18,23H,2-5,12H2,1H3
• InChIKey: QKTZHEFHEATTTQ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 117.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.02
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropyltriazolo[4,5-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-cyclopropyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile (CID 171903237) is 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropyltriazolo[4,5-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-cyclopropyltriazolo[4,5-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-cyclopropyltriazolo[4,5-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(c2cncc4nnn(C5CC5)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-cyclopropyltriazolo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile?

The InChIKey is QKTZHEFHEATTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN7O3S/c1-38-20-6-14(15(27)7-16(20)28)21-8-18-23(39-21)24(36)34(25(37)33(18)12-26(11-29)4-5-26)19-10-30-9-17-22(19)35(32-31-17)13-2-3-13/h6-10,13,18,23H,2-5,12H2,1H3.

What are the key properties of 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropyltriazolo[4,5-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-cyclopropyltriazolo[4,5-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 566.02 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropyltriazolo[4,5-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 171903237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).