N-[[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]propane-2-sulfonamide

C25H28FN7O2S — CID 122685381

About N-[[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]propane-2-sulfonamide

N-[[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]propane-2-sulfonamide (PubChem CID 122685381) has the molecular formula C25H28FN7O2S and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]propane-2-sulfonamide
• PubChem CID: 122685381
• Molecular Formula: C25H28FN7O2S
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.20
• IUPAC Name: N-[[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)NCc1cccc2c1cnn2-c1nc2c(c(NCc3cccc(F)c3)n1)CNCC2
• InChI: InChI=1S/C25H28FN7O2S/c1-16(2)36(34,35)30-13-18-6-4-8-23-20(18)15-29-33(23)25-31-22-9-10-27-14-21(22)24(32-25)28-12-17-5-3-7-19(26)11-17/h3-8,11,15-16,27,30H,9-10,12-14H2,1-2H3,(H,28,31,32)
• InChIKey: DCVRWWQBWJPZAW-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 113.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]propane-2-sulfonamide?

The IUPAC name of N-[[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]propane-2-sulfonamide (CID 122685381) is N-[[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]propane-2-sulfonamide.

What is the SMILES notation for N-[[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]propane-2-sulfonamide?

The canonical SMILES for N-[[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCc1cccc2c1cnn2-c1nc2c(c(NCc3cccc(F)c3)n1)CNCC2.

What is the InChIKey of N-[[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]propane-2-sulfonamide?

The InChIKey is DCVRWWQBWJPZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O2S/c1-16(2)36(34,35)30-13-18-6-4-8-23-20(18)15-29-33(23)25-31-22-9-10-27-14-21(22)24(32-25)28-12-17-5-3-7-19(26)11-17/h3-8,11,15-16,27,30H,9-10,12-14H2,1-2H3,(H,28,31,32).

What are the key properties of N-[[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]propane-2-sulfonamide?

N-[[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]propane-2-sulfonamide has a molecular weight of 509.61 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 122685381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).