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

C50H62BIN10O6 — CID 158397055

IUPAC2-(tert-butylamino)-3-cyclopropyl-8-iodoquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCC(C)(C)Nc1nc2c(I)cccc2c(=O)n1C1CC1.C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C5CC5)c(NC(C)(C)C)nc34)[nH]c21.C[C@H]1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21
InChIInChI=1S/C22H25N5O2.C15H18IN3O.C13H19BN2O3/c1-11-17-15(19(28)23-11)10-16(24-17)13-6-5-7-14-18(13)25-21(26-22(2,3)4)27(20(14)29)12-8-9-12;1-15(2,3)18-14-17-12-10(5-4-6-11(12)16)13(20)19(14)9-7-8-9;1-7-10-8(11(17)15-7)6-9(16-10)14-18-12(2,3)13(4,5)19-14/h5-7,10-12,24H,8-9H2,1-4H3,(H,23,28)(H,25,26);4-6,9H,7-8H2,1-3H3,(H,17,18);6-7,16H,1-5H3,(H,15,17)/t11-;;7-/m1.1/s1
InChIKeyGXQCXDIXCDBQTJ-VOIBCKRNSA-N
MW1036.83 g/mol
LogP8.41
Rot. Bonds6

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

2-(tert-butylamino)-3-cyclopropyl-8-iodoquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 158397055) has the molecular formula C50H62BIN10O6 and a molecular weight of 1036.83 g/mol. Its IUPAC name is 2-(tert-butylamino)-3-cyclopropyl-8-iodoquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

Compound Name2-(tert-butylamino)-3-cyclopropyl-8-iodoquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
PubChem CID158397055
Molecular FormulaC50H62BIN10O6
Molecular Weight1036.83 g/mol
Exact Mass1036.40
IUPAC Name2-(tert-butylamino)-3-cyclopropyl-8-iodoquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCC(C)(C)Nc1nc2c(I)cccc2c(=O)n1C1CC1.C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C5CC5)c(NC(C)(C)C)nc34)[nH]c21.C[C@H]1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21
InChIInChI=1S/C22H25N5O2.C15H18IN3O.C13H19BN2O3/c1-11-17-15(19(28)23-11)10-16(24-17)13-6-5-7-14-18(13)25-21(26-22(2,3)4)27(20(14)29)12-8-9-12;1-15(2,3)18-14-17-12-10(5-4-6-11(12)16)13(20)19(14)9-7-8-9;1-7-10-8(11(17)15-7)6-9(16-10)14-18-12(2,3)13(4,5)19-14/h5-7,10-12,24H,8-9H2,1-4H3,(H,23,28)(H,25,26);4-6,9H,7-8H2,1-3H3,(H,17,18);6-7,16H,1-5H3,(H,15,17)/t11-;;7-/m1.1/s1
InChIKeyGXQCXDIXCDBQTJ-VOIBCKRNSA-N
XLogP8.41
TPSA202.08 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001036.83
LogP ≤ 58.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(tert-butylamino)-3-cyclopropyl-8-iodoquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-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-cyclopropyl-8-iodoquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?
The IUPAC name of 2-(tert-butylamino)-3-cyclopropyl-8-iodoquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one (CID 158397055) is 2-(tert-butylamino)-3-cyclopropyl-8-iodoquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one.
What is the SMILES notation for 2-(tert-butylamino)-3-cyclopropyl-8-iodoquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?
The canonical SMILES for 2-(tert-butylamino)-3-cyclopropyl-8-iodoquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one is CC(C)(C)Nc1nc2c(I)cccc2c(=O)n1C1CC1.C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C5CC5)c(NC(C)(C)C)nc34)[nH]c21.C[C@H]1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21.
What is the InChIKey of 2-(tert-butylamino)-3-cyclopropyl-8-iodoquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?
The InChIKey is GXQCXDIXCDBQTJ-VOIBCKRNSA-N. The full InChI is InChI=1S/C22H25N5O2.C15H18IN3O.C13H19BN2O3/c1-11-17-15(19(28)23-11)10-16(24-17)13-6-5-7-14-18(13)25-21(26-22(2,3)4)27(20(14)29)12-8-9-12;1-15(2,3)18-14-17-12-10(5-4-6-11(12)16)13(20)19(14)9-7-8-9;1-7-10-8(11(17)15-7)6-9(16-10)14-18-12(2,3)13(4,5)19-14/h5-7,10-12,24H,8-9H2,1-4H3,(H,23,28)(H,25,26);4-6,9H,7-8H2,1-3H3,(H,17,18);6-7,16H,1-5H3,(H,15,17)/t11-;;7-/m1.1/s1.
What are the key properties of 2-(tert-butylamino)-3-cyclopropyl-8-iodoquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one?
2-(tert-butylamino)-3-cyclopropyl-8-iodoquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 1036.83 g/mol, XLogP of 8.41, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-3-cyclopropyl-8-iodoquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 158397055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).