1-[5-[4-[2-[[8-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

C31H35N7O3S — CID 174240547

About 1-[5-[4-[2-[[8-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

1-[5-[4-[2-[[8-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 174240547) has the molecular formula C31H35N7O3S and a molecular weight of 585.73 g/mol. Its IUPAC name is 1-[5-[4-[2-[[8-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[4-[2-[[8-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 174240547
• Molecular Formula: C31H35N7O3S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.25
• IUPAC Name: 1-[5-[4-[2-[[8-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
• SMILES: CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(CC(C)Nc4ncnc5c(-c6ccc(C)nc6)cccc45)CC3)ccc21
• InChI: InChI=1S/C31H35N7O3S/c1-21-7-8-25(18-32-21)27-5-4-6-28-30(27)33-20-34-31(28)35-22(2)19-36-13-15-37(16-14-36)42(40,41)26-9-10-29-24(17-26)11-12-38(29)23(3)39/h4-10,17-18,20,22H,11-16,19H2,1-3H3,(H,33,34,35)
• InChIKey: CQFTUUWZJPAWCA-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 111.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[2-[[8-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 1-[5-[4-[2-[[8-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (CID 174240547) is 1-[5-[4-[2-[[8-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 1-[5-[4-[2-[[8-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 1-[5-[4-[2-[[8-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(CC(C)Nc4ncnc5c(-c6ccc(C)nc6)cccc45)CC3)ccc21.

What is the InChIKey of 1-[5-[4-[2-[[8-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is CQFTUUWZJPAWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3S/c1-21-7-8-25(18-32-21)27-5-4-6-28-30(27)33-20-34-31(28)35-22(2)19-36-13-15-37(16-14-36)42(40,41)26-9-10-29-24(17-26)11-12-38(29)23(3)39/h4-10,17-18,20,22H,11-16,19H2,1-3H3,(H,33,34,35).

What are the key properties of 1-[5-[4-[2-[[8-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?

1-[5-[4-[2-[[8-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 585.73 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[2-[[8-(6-methyl-3-pyridinyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 174240547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).