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

C21H25N5O — CID 164979441

IUPAC2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-methylidene-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
SMILESC=C1N[C@H](C)c2[nH]c(-c3cccc4c(=O)n(C)c(NC(C)(C)C)nc34)cc21
InChIInChI=1S/C21H25N5O/c1-11-15-10-16(23-17(15)12(2)22-11)13-8-7-9-14-18(13)24-20(25-21(3,4)5)26(6)19(14)27/h7-10,12,22-23H,1H2,2-6H3,(H,24,25)/t12-/m1/s1
InChIKeyFGLUHKSRTNOPLY-GFCCVEGCSA-N
MW363.47 g/mol
LogP3.77
Rot. Bonds2

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

2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-methylidene-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one (PubChem CID 164979441) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-methylidene-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-methylidene-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
PubChem CID164979441
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-methylidene-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one
SMILESC=C1N[C@H](C)c2[nH]c(-c3cccc4c(=O)n(C)c(NC(C)(C)C)nc34)cc21
InChIInChI=1S/C21H25N5O/c1-11-15-10-16(23-17(15)12(2)22-11)13-8-7-9-14-18(13)24-20(25-21(3,4)5)26(6)19(14)27/h7-10,12,22-23H,1H2,2-6H3,(H,24,25)/t12-/m1/s1
InChIKeyFGLUHKSRTNOPLY-GFCCVEGCSA-N
XLogP3.77
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-methylidene-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 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-methylidene-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
The IUPAC name of 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-methylidene-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one (CID 164979441) is 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-methylidene-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one.
What is the SMILES notation for 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-methylidene-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
The canonical SMILES for 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-methylidene-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one is C=C1N[C@H](C)c2[nH]c(-c3cccc4c(=O)n(C)c(NC(C)(C)C)nc34)cc21.
What is the InChIKey of 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-methylidene-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
The InChIKey is FGLUHKSRTNOPLY-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H25N5O/c1-11-15-10-16(23-17(15)12(2)22-11)13-8-7-9-14-18(13)24-20(25-21(3,4)5)26(6)19(14)27/h7-10,12,22-23H,1H2,2-6H3,(H,24,25)/t12-/m1/s1.
What are the key properties of 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-methylidene-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one?
2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-methylidene-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one has a molecular weight of 363.47 g/mol, XLogP of 3.77, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-methylidene-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one is sourced from PubChem (CID 164979441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).