N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one

C62H62BBrCl2N12O4 — CID 167593769

IUPACN-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
SMILESCC1(C)CC(=O)N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.CN(c1cccc(-c2ccc(N3CC(C)(C)CC3=O)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C28H25ClN6O.C18H26BNO3.C16H11BrClN5/c1-28(2)15-25(36)34(16-28)21-10-7-18(8-11-21)19-5-4-6-22(13-19)33(3)26-23-12-9-20(29)14-24(23)35-17-30-32-27(35)31-26;1-16(2)11-15(21)20(12-16)14-9-7-13(8-10-14)19-22-17(3,4)18(5,6)23-19;1-22(12-4-2-3-10(17)7-12)15-13-6-5-11(18)8-14(13)23-9-19-21-16(23)20-15/h4-14,17H,15-16H2,1-3H3;7-10H,11-12H2,1-6H3;2-9H,1H3
InChIKeyITQRWTNAVCHEHX-UHFFFAOYSA-N
MW1200.88 g/mol
LogP13.34
Rot. Bonds8

About N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one

N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one (PubChem CID 167593769) has the molecular formula C62H62BBrCl2N12O4 and a molecular weight of 1200.88 g/mol. Its IUPAC name is N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound NameN-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
PubChem CID167593769
Molecular FormulaC62H62BBrCl2N12O4
Molecular Weight1200.88 g/mol
Exact Mass1198.37
IUPAC NameN-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
SMILESCC1(C)CC(=O)N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.CN(c1cccc(-c2ccc(N3CC(C)(C)CC3=O)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C28H25ClN6O.C18H26BNO3.C16H11BrClN5/c1-28(2)15-25(36)34(16-28)21-10-7-18(8-11-21)19-5-4-6-22(13-19)33(3)26-23-12-9-20(29)14-24(23)35-17-30-32-27(35)31-26;1-16(2)11-15(21)20(12-16)14-9-7-13(8-10-14)19-22-17(3,4)18(5,6)23-19;1-22(12-4-2-3-10(17)7-12)15-13-6-5-11(18)8-14(13)23-9-19-21-16(23)20-15/h4-14,17H,15-16H2,1-3H3;7-10H,11-12H2,1-6H3;2-9H,1H3
InChIKeyITQRWTNAVCHEHX-UHFFFAOYSA-N
XLogP13.34
TPSA151.72 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.88
LogP ≤ 513.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one with MolForge

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Related Compounds

N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 167596597
N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-methyl-N-[3-(4-morpholin-4-ylphenyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 167636265
N-(3-bromo-5-fluorophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-(5-cyclopropylpyrazin-2-yl)-5-fluorophenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-[3-fluoro-5-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-fluorophenyl]boronic acid
CID 167683532

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one (CID 167593769) is N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one is CC1(C)CC(=O)N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.CN(c1cccc(-c2ccc(N3CC(C)(C)CC3=O)cc2)c1)c1nc2nncn2c2cc(Cl)ccc12.CN(c1cccc(Br)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
The InChIKey is ITQRWTNAVCHEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O.C18H26BNO3.C16H11BrClN5/c1-28(2)15-25(36)34(16-28)21-10-7-18(8-11-21)19-5-4-6-22(13-19)33(3)26-23-12-9-20(29)14-24(23)35-17-30-32-27(35)31-26;1-16(2)11-15(21)20(12-16)14-9-7-13(8-10-14)19-22-17(3,4)18(5,6)23-19;1-22(12-4-2-3-10(17)7-12)15-13-6-5-11(18)8-14(13)23-9-19-21-16(23)20-15/h4-14,17H,15-16H2,1-3H3;7-10H,11-12H2,1-6H3;2-9H,1H3.
What are the key properties of N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one?
N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one has a molecular weight of 1200.88 g/mol, XLogP of 13.34, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;1-[4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]phenyl]-4,4-dimethylpyrrolidin-2-one;4,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 167593769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).