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

C24H18ClFN6O3S — CID 171903236

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

2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile (PubChem CID 171903236) has the molecular formula C24H18ClFN6O3S and a molecular weight of 524.97 g/mol. Its IUPAC name is 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile
• PubChem CID: 171903236
• Molecular Formula: C24H18ClFN6O3S
• Molecular Weight: 524.97 g/mol
• Exact Mass: 524.08
• IUPAC Name: 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(C5CC5)c24)C(=O)N3CC#N)c(Cl)cc1F
• InChI: InChI=1S/C24H18ClFN6O3S/c1-35-19-6-14(15(25)7-16(19)26)20-8-17-22(36-20)23(33)31(24(34)30(17)5-4-27)18-11-28-9-12-10-29-32(21(12)18)13-2-3-13/h6-11,13,17,22H,2-3,5H2,1H3
• InChIKey: DHDBDVSBWPJVMI-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 104.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.97
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile (CID 171903236) is 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile.

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

The canonical SMILES for 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(C5CC5)c24)C(=O)N3CC#N)c(Cl)cc1F.

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

The InChIKey is DHDBDVSBWPJVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6O3S/c1-35-19-6-14(15(25)7-16(19)26)20-8-17-22(36-20)23(33)31(24(34)30(17)5-4-27)18-11-28-9-12-10-29-32(21(12)18)13-2-3-13/h6-11,13,17,22H,2-3,5H2,1H3.

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

2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile has a molecular weight of 524.97 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 171903236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).