2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methyl-4-pyridinyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine

C28H24F2N6O3S — CID 118962614

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methyl-4-pyridinyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methyl-4-pyridinyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine (PubChem CID 118962614) has the molecular formula C28H24F2N6O3S and a molecular weight of 562.60 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methyl-4-pyridinyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methyl-4-pyridinyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
• PubChem CID: 118962614
• Molecular Formula: C28H24F2N6O3S
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.16
• IUPAC Name: 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methyl-4-pyridinyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nc4c(c(Nc5ccnc(C)c5)n3)CS(=O)(=O)C4)c3ccccc32)c(F)c1
• InChI: InChI=1S/C28H24F2N6O3S/c1-3-39-18-11-22(29)20(23(30)12-18)13-36-25-7-5-4-6-19(25)26(35-36)28-33-24-15-40(37,38)14-21(24)27(34-28)32-17-8-9-31-16(2)10-17/h4-12H,3,13-15H2,1-2H3,(H,31,32,33,34)
• InChIKey: AKUGHNBVJDPZHX-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methyl-4-pyridinyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?

The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methyl-4-pyridinyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine (CID 118962614) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methyl-4-pyridinyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methyl-4-pyridinyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methyl-4-pyridinyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3nc4c(c(Nc5ccnc(C)c5)n3)CS(=O)(=O)C4)c3ccccc32)c(F)c1.

What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methyl-4-pyridinyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?

The InChIKey is AKUGHNBVJDPZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O3S/c1-3-39-18-11-22(29)20(23(30)12-18)13-36-25-7-5-4-6-19(25)26(35-36)28-33-24-15-40(37,38)14-21(24)27(34-28)32-17-8-9-31-16(2)10-17/h4-12H,3,13-15H2,1-2H3,(H,31,32,33,34).

What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methyl-4-pyridinyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine?

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methyl-4-pyridinyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine has a molecular weight of 562.60 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methyl-4-pyridinyl)-6,6-dioxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118962614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).