(2S)-2-[[2-[[2-[ethyl-(4-methylphenyl)sulfonylamino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide

C26H36N6O3S — CID 71221592

About (2S)-2-[[2-[[2-[ethyl-(4-methylphenyl)sulfonylamino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide

(2S)-2-[[2-[[2-[ethyl-(4-methylphenyl)sulfonylamino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (PubChem CID 71221592) has the molecular formula C26H36N6O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[ethyl-(4-methylphenyl)sulfonylamino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[ethyl-(4-methylphenyl)sulfonylamino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
• PubChem CID: 71221592
• Molecular Formula: C26H36N6O3S
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.26
• IUPAC Name: (2S)-2-[[2-[[2-[ethyl-(4-methylphenyl)sulfonylamino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
• SMILES: CCN(CCN(C)Cc1nc(N[C@H](C(N)=O)C(C)C)c2ccccc2n1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C26H36N6O3S/c1-6-32(36(34,35)20-13-11-19(4)12-14-20)16-15-31(5)17-23-28-22-10-8-7-9-21(22)26(29-23)30-24(18(2)3)25(27)33/h7-14,18,24H,6,15-17H2,1-5H3,(H2,27,33)(H,28,29,30)/t24-/m0/s1
• InChIKey: XBUVWIAYHWXEAH-DEOSSOPVSA-N
• XLogP: 3.00
• TPSA: 121.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[ethyl-(4-methylphenyl)sulfonylamino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[2-[[2-[ethyl-(4-methylphenyl)sulfonylamino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (CID 71221592) is (2S)-2-[[2-[[2-[ethyl-(4-methylphenyl)sulfonylamino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[2-[[2-[ethyl-(4-methylphenyl)sulfonylamino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[2-[[2-[ethyl-(4-methylphenyl)sulfonylamino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is CCN(CCN(C)Cc1nc(N[C@H](C(N)=O)C(C)C)c2ccccc2n1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2S)-2-[[2-[[2-[ethyl-(4-methylphenyl)sulfonylamino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?

The InChIKey is XBUVWIAYHWXEAH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H36N6O3S/c1-6-32(36(34,35)20-13-11-19(4)12-14-20)16-15-31(5)17-23-28-22-10-8-7-9-21(22)26(29-23)30-24(18(2)3)25(27)33/h7-14,18,24H,6,15-17H2,1-5H3,(H2,27,33)(H,28,29,30)/t24-/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-[ethyl-(4-methylphenyl)sulfonylamino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?

(2S)-2-[[2-[[2-[ethyl-(4-methylphenyl)sulfonylamino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide has a molecular weight of 512.68 g/mol, XLogP of 3.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[ethyl-(4-methylphenyl)sulfonylamino]ethyl-methylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 71221592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).