N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide

C29H37N5O4Si — CID 147145988

About N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide

N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide (PubChem CID 147145988) has the molecular formula C29H37N5O4Si and a molecular weight of 547.73 g/mol. Its IUPAC name is N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide.

Molecular Properties

• Compound Name: N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
• PubChem CID: 147145988
• Molecular Formula: C29H37N5O4Si
• Molecular Weight: 547.73 g/mol
• Exact Mass: 547.26
• IUPAC Name: N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
• SMILES: C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCCCC(=O)NCCC[Si](C)(C)O)cc1
• InChI: InChI=1S/C29H37N5O4Si/c1-5-17-34(20-22-9-14-26-25(19-22)29(37)33-21(2)32-26)24-12-10-23(11-13-24)28(36)31-15-6-8-27(35)30-16-7-18-39(3,4)38/h1,9-14,19,38H,6-8,15-18,20H2,2-4H3,(H,30,35)(H,31,36)(H,32,33,37)
• InChIKey: BTBFUNSLNJJPDZ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 127.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?

The IUPAC name of N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide (CID 147145988) is N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide.

What is the SMILES notation for N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?

The canonical SMILES for N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCCCC(=O)NCCC[Si](C)(C)O)cc1.

What is the InChIKey of N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?

The InChIKey is BTBFUNSLNJJPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4Si/c1-5-17-34(20-22-9-14-26-25(19-22)29(37)33-21(2)32-26)24-12-10-23(11-13-24)28(36)31-15-6-8-27(35)30-16-7-18-39(3,4)38/h1,9-14,19,38H,6-8,15-18,20H2,2-4H3,(H,30,35)(H,31,36)(H,32,33,37).

What are the key properties of N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?

N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide has a molecular weight of 547.73 g/mol, XLogP of 3.09, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide is sourced from PubChem (CID 147145988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).