4-[[8-[6-[[(2S)-1-ethylpyrrolidin-2-yl]-methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide

C26H29N7O2S — CID 67103476

About 4-[[8-[6-[[(2S)-1-ethylpyrrolidin-2-yl]-methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide

4-[[8-[6-[[(2S)-1-ethylpyrrolidin-2-yl]-methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide (PubChem CID 67103476) has the molecular formula C26H29N7O2S and a molecular weight of 503.63 g/mol. Its IUPAC name is 4-[[8-[6-[[(2S)-1-ethylpyrrolidin-2-yl]-methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[8-[6-[[(2S)-1-ethylpyrrolidin-2-yl]-methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
• PubChem CID: 67103476
• Molecular Formula: C26H29N7O2S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.21
• IUPAC Name: 4-[[8-[6-[[(2S)-1-ethylpyrrolidin-2-yl]-methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide
• SMILES: CCN1CCC[C@@H]1N(C)c1ccc(-c2cccc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc23)cn1
• InChI: InChI=1S/C26H29N7O2S/c1-3-33-15-5-8-24(33)32(2)23-14-9-18(16-28-23)22-7-4-6-19-17-29-26(31-25(19)22)30-20-10-12-21(13-11-20)36(27,34)35/h4,6-7,9-14,16-17,24H,3,5,8,15H2,1-2H3,(H2,27,34,35)(H,29,30,31)/t24-/m1/s1
• InChIKey: SPUQHQRGGUROTL-XMMPIXPASA-N
• XLogP: 3.96
• TPSA: 117.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[6-[[(2S)-1-ethylpyrrolidin-2-yl]-methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide?

The IUPAC name of 4-[[8-[6-[[(2S)-1-ethylpyrrolidin-2-yl]-methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide (CID 67103476) is 4-[[8-[6-[[(2S)-1-ethylpyrrolidin-2-yl]-methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide.

What is the SMILES notation for 4-[[8-[6-[[(2S)-1-ethylpyrrolidin-2-yl]-methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide?

The canonical SMILES for 4-[[8-[6-[[(2S)-1-ethylpyrrolidin-2-yl]-methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide is CCN1CCC[C@@H]1N(C)c1ccc(-c2cccc3cnc(Nc4ccc(S(N)(=O)=O)cc4)nc23)cn1.

What is the InChIKey of 4-[[8-[6-[[(2S)-1-ethylpyrrolidin-2-yl]-methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide?

The InChIKey is SPUQHQRGGUROTL-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29N7O2S/c1-3-33-15-5-8-24(33)32(2)23-14-9-18(16-28-23)22-7-4-6-19-17-29-26(31-25(19)22)30-20-10-12-21(13-11-20)36(27,34)35/h4,6-7,9-14,16-17,24H,3,5,8,15H2,1-2H3,(H2,27,34,35)(H,29,30,31)/t24-/m1/s1.

What are the key properties of 4-[[8-[6-[[(2S)-1-ethylpyrrolidin-2-yl]-methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide?

4-[[8-[6-[[(2S)-1-ethylpyrrolidin-2-yl]-methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide has a molecular weight of 503.63 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-[6-[[(2S)-1-ethylpyrrolidin-2-yl]-methylamino]-3-pyridinyl]quinazolin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67103476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).