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

C23H30N6O2 — CID 155518082

IUPAC3-(2-amino-2-methylpropyl)-2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
SMILESC[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC(C)(C)N)c(NC(C)(C)C)nc34)[nH]c21
InChIInChI=1S/C23H30N6O2/c1-12-17-15(19(30)25-12)10-16(26-17)13-8-7-9-14-18(13)27-21(28-22(2,3)4)29(20(14)31)11-23(5,6)24/h7-10,12,26H,11,24H2,1-6H3,(H,25,30)(H,27,28)/t12-/m1/s1
InChIKeyOZWQMYWGAMLKRZ-GFCCVEGCSA-N
MW422.53 g/mol
LogP3.14
Rot. Bonds4

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

3-(2-amino-2-methylpropyl)-2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one (PubChem CID 155518082) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(2-amino-2-methylpropyl)-2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-amino-2-methylpropyl)-2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
PubChem CID155518082
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name3-(2-amino-2-methylpropyl)-2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
SMILESC[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC(C)(C)N)c(NC(C)(C)C)nc34)[nH]c21
InChIInChI=1S/C23H30N6O2/c1-12-17-15(19(30)25-12)10-16(26-17)13-8-7-9-14-18(13)27-21(28-22(2,3)4)29(20(14)31)11-23(5,6)24/h7-10,12,26H,11,24H2,1-6H3,(H,25,30)(H,27,28)/t12-/m1/s1
InChIKeyOZWQMYWGAMLKRZ-GFCCVEGCSA-N
XLogP3.14
TPSA117.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-methylpropyl)-2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
The IUPAC name of 3-(2-amino-2-methylpropyl)-2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one (CID 155518082) is 3-(2-amino-2-methylpropyl)-2-(tert-butylamino)-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 3-(2-amino-2-methylpropyl)-2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
The canonical SMILES for 3-(2-amino-2-methylpropyl)-2-(tert-butylamino)-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(CC(C)(C)N)c(NC(C)(C)C)nc34)[nH]c21.
What is the InChIKey of 3-(2-amino-2-methylpropyl)-2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
The InChIKey is OZWQMYWGAMLKRZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-12-17-15(19(30)25-12)10-16(26-17)13-8-7-9-14-18(13)27-21(28-22(2,3)4)29(20(14)31)11-23(5,6)24/h7-10,12,26H,11,24H2,1-6H3,(H,25,30)(H,27,28)/t12-/m1/s1.
What are the key properties of 3-(2-amino-2-methylpropyl)-2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
3-(2-amino-2-methylpropyl)-2-(tert-butylamino)-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 422.53 g/mol, XLogP of 3.14, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-methylpropyl)-2-(tert-butylamino)-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 155518082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).