N-[3-[2-[6-(2-aminoethylamino)-3-pyridinyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]propane-1-sulfonamide

C27H31FN8O3S — CID 118916306

About N-[3-[2-[6-(2-aminoethylamino)-3-pyridinyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[2-[6-(2-aminoethylamino)-3-pyridinyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 118916306) has the molecular formula C27H31FN8O3S and a molecular weight of 566.66 g/mol. Its IUPAC name is N-[3-[2-[6-(2-aminoethylamino)-3-pyridinyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[6-(2-aminoethylamino)-3-pyridinyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]propane-1-sulfonamide
• PubChem CID: 118916306
• Molecular Formula: C27H31FN8O3S
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.22
• IUPAC Name: N-[3-[2-[6-(2-aminoethylamino)-3-pyridinyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2ccc3nc(-c4ccc(NCCN)nc4)nc(N4CCOCC4)c3n2)c1F
• InChI: InChI=1S/C27H31FN8O3S/c1-2-16-40(37,38)35-21-5-3-4-19(24(21)28)20-7-8-22-25(32-20)27(36-12-14-39-15-13-36)34-26(33-22)18-6-9-23(31-17-18)30-11-10-29/h3-9,17,35H,2,10-16,29H2,1H3,(H,30,31)
• InChIKey: ZPSRJHRVCNBVQD-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 148.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[6-(2-aminoethylamino)-3-pyridinyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[2-[6-(2-aminoethylamino)-3-pyridinyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 118916306) is N-[3-[2-[6-(2-aminoethylamino)-3-pyridinyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[2-[6-(2-aminoethylamino)-3-pyridinyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[2-[6-(2-aminoethylamino)-3-pyridinyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2ccc3nc(-c4ccc(NCCN)nc4)nc(N4CCOCC4)c3n2)c1F.

What is the InChIKey of N-[3-[2-[6-(2-aminoethylamino)-3-pyridinyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]propane-1-sulfonamide?

The InChIKey is ZPSRJHRVCNBVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O3S/c1-2-16-40(37,38)35-21-5-3-4-19(24(21)28)20-7-8-22-25(32-20)27(36-12-14-39-15-13-36)34-26(33-22)18-6-9-23(31-17-18)30-11-10-29/h3-9,17,35H,2,10-16,29H2,1H3,(H,30,31).

What are the key properties of N-[3-[2-[6-(2-aminoethylamino)-3-pyridinyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]propane-1-sulfonamide?

N-[3-[2-[6-(2-aminoethylamino)-3-pyridinyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 566.66 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[6-(2-aminoethylamino)-3-pyridinyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 118916306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).