2-(tert-butylamino)-3-[(1-methylimidazol-4-yl)methyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one

C24H27N7O2 — CID 155559459

About 2-(tert-butylamino)-3-[(1-methylimidazol-4-yl)methyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one

2-(tert-butylamino)-3-[(1-methylimidazol-4-yl)methyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one (PubChem CID 155559459) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-(tert-butylamino)-3-[(1-methylimidazol-4-yl)methyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(tert-butylamino)-3-[(1-methylimidazol-4-yl)methyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
• PubChem CID: 155559459
• Molecular Formula: C24H27N7O2
• Molecular Weight: 445.53 g/mol
• Exact Mass: 445.22
• IUPAC Name: 2-(tert-butylamino)-3-[(1-methylimidazol-4-yl)methyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
• SMILES: C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(Cc5cn(C)cn5)c(NC(C)(C)C)nc34)[nH]c21
• InChI: InChI=1S/C24H27N7O2/c1-13-19-17(21(32)26-13)9-18(27-19)15-7-6-8-16-20(15)28-23(29-24(2,3)4)31(22(16)33)11-14-10-30(5)12-25-14/h6-10,12-13,27H,11H2,1-5H3,(H,26,32)(H,28,29)/t13-/m1/s1
• InChIKey: NMBLJOILHIVHIT-CYBMUJFWSA-N
• XLogP: 3.19
• TPSA: 109.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.53
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-3-[(1-methylimidazol-4-yl)methyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?

The IUPAC name of 2-(tert-butylamino)-3-[(1-methylimidazol-4-yl)methyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one (CID 155559459) is 2-(tert-butylamino)-3-[(1-methylimidazol-4-yl)methyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one.

What is the SMILES notation for 2-(tert-butylamino)-3-[(1-methylimidazol-4-yl)methyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?

The canonical SMILES for 2-(tert-butylamino)-3-[(1-methylimidazol-4-yl)methyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one is C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(Cc5cn(C)cn5)c(NC(C)(C)C)nc34)[nH]c21.

What is the InChIKey of 2-(tert-butylamino)-3-[(1-methylimidazol-4-yl)methyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?

The InChIKey is NMBLJOILHIVHIT-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-13-19-17(21(32)26-13)9-18(27-19)15-7-6-8-16-20(15)28-23(29-24(2,3)4)31(22(16)33)11-14-10-30(5)12-25-14/h6-10,12-13,27H,11H2,1-5H3,(H,26,32)(H,28,29)/t13-/m1/s1.

What are the key properties of 2-(tert-butylamino)-3-[(1-methylimidazol-4-yl)methyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?

2-(tert-butylamino)-3-[(1-methylimidazol-4-yl)methyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one has a molecular weight of 445.53 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(tert-butylamino)-3-[(1-methylimidazol-4-yl)methyl]-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one is sourced from PubChem (CID 155559459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).