4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[6-phenyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;phenylboronic acid

C56H44BClF6N12O4 — CID 157055756

IUPAC4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[6-phenyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;phenylboronic acid
SMILESCC1(C)C(=O)Nc2nc(-c3nc(Cc4c(F)ccc(F)c4F)n4cc(-c5ccccc5)ccc34)nc(N)c21.CC1(C)C(=O)Nc2nc(-c3nc(Cc4c(F)ccc(F)c4F)n4cc(Cl)ccc34)nc(N)c21.OB(O)c1ccccc1
InChIInChI=1S/C28H21F3N6O.C22H16ClF3N6O.C6H7BO2/c1-28(2)21-24(32)34-26(35-25(21)36-27(28)38)23-19-11-8-15(14-6-4-3-5-7-14)13-37(19)20(33-23)12-16-17(29)9-10-18(30)22(16)31;1-22(2)15-18(27)29-20(30-19(15)31-21(22)33)17-13-6-3-9(23)8-32(13)14(28-17)7-10-11(24)4-5-12(25)16(10)26;8-7(9)6-4-2-1-3-5-6/h3-11,13H,12H2,1-2H3,(H3,32,34,35,36,38);3-6,8H,7H2,1-2H3,(H3,27,29,30,31,33);1-5,8-9H
InChIKeyAASSWQREDZHTLV-UHFFFAOYSA-N
MW1109.30 g/mol
LogP8.91
Rot. Bonds8

About 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[6-phenyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;phenylboronic acid

4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[6-phenyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;phenylboronic acid (PubChem CID 157055756) has the molecular formula C56H44BClF6N12O4 and a molecular weight of 1109.30 g/mol. Its IUPAC name is 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[6-phenyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;phenylboronic acid.

Molecular Properties

Compound Name4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[6-phenyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;phenylboronic acid
PubChem CID157055756
Molecular FormulaC56H44BClF6N12O4
Molecular Weight1109.30 g/mol
Exact Mass1108.33
IUPAC Name4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[6-phenyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;phenylboronic acid
SMILESCC1(C)C(=O)Nc2nc(-c3nc(Cc4c(F)ccc(F)c4F)n4cc(-c5ccccc5)ccc34)nc(N)c21.CC1(C)C(=O)Nc2nc(-c3nc(Cc4c(F)ccc(F)c4F)n4cc(Cl)ccc34)nc(N)c21.OB(O)c1ccccc1
InChIInChI=1S/C28H21F3N6O.C22H16ClF3N6O.C6H7BO2/c1-28(2)21-24(32)34-26(35-25(21)36-27(28)38)23-19-11-8-15(14-6-4-3-5-7-14)13-37(19)20(33-23)12-16-17(29)9-10-18(30)22(16)31;1-22(2)15-18(27)29-20(30-19(15)31-21(22)33)17-13-6-3-9(23)8-32(13)14(28-17)7-10-11(24)4-5-12(25)16(10)26;8-7(9)6-4-2-1-3-5-6/h3-11,13H,12H2,1-2H3,(H3,32,34,35,36,38);3-6,8H,7H2,1-2H3,(H3,27,29,30,31,33);1-5,8-9H
InChIKeyAASSWQREDZHTLV-UHFFFAOYSA-N
XLogP8.91
TPSA236.86 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001109.30
LogP ≤ 58.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[6-phenyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;phenylboronic acid with MolForge

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Related Compounds

4-amino-2-[6-chloro-3-[(2,3-difluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46220610
4-amino-2-[6-(2-fluorophenyl)-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46220613
4-amino-2-[6-(3-fluorophenyl)-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46220614
4-amino-2-[6-(3-chlorophenyl)-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46220835
4-amino-2-[3-[(2-chloro-6-fluoro-3-methylphenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46221051
4-amino-2-[6-chloro-3-(2,3,6-trifluorobenzyl)imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46223701
4-amino-2-[6-chloro-3-[(2-fluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46223958
4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 54675519
4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 54675585
4-amino-2-[6-chloro-3-(3,3,3-trifluoropropyl)imidazo[1,5-a]pyridin-1-yl]-5-methyl-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 54675586
4-amino-5-(5-chloropyridin-2-yl)-5-methyl-2-[3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 54675589
4-amino-2-[6-chloro-3-(3,3,4,4,4-pentafluorobutyl)imidazo[1,5-a]pyridin-1-yl]-5-(5-fluoropyridin-2-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 54675625

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[6-phenyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;phenylboronic acid?
The IUPAC name of 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[6-phenyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;phenylboronic acid (CID 157055756) is 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[6-phenyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;phenylboronic acid.
What is the SMILES notation for 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[6-phenyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;phenylboronic acid?
The canonical SMILES for 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[6-phenyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;phenylboronic acid is CC1(C)C(=O)Nc2nc(-c3nc(Cc4c(F)ccc(F)c4F)n4cc(-c5ccccc5)ccc34)nc(N)c21.CC1(C)C(=O)Nc2nc(-c3nc(Cc4c(F)ccc(F)c4F)n4cc(Cl)ccc34)nc(N)c21.OB(O)c1ccccc1.
What is the InChIKey of 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[6-phenyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;phenylboronic acid?
The InChIKey is AASSWQREDZHTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O.C22H16ClF3N6O.C6H7BO2/c1-28(2)21-24(32)34-26(35-25(21)36-27(28)38)23-19-11-8-15(14-6-4-3-5-7-14)13-37(19)20(33-23)12-16-17(29)9-10-18(30)22(16)31;1-22(2)15-18(27)29-20(30-19(15)31-21(22)33)17-13-6-3-9(23)8-32(13)14(28-17)7-10-11(24)4-5-12(25)16(10)26;8-7(9)6-4-2-1-3-5-6/h3-11,13H,12H2,1-2H3,(H3,32,34,35,36,38);3-6,8H,7H2,1-2H3,(H3,27,29,30,31,33);1-5,8-9H.
What are the key properties of 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[6-phenyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;phenylboronic acid?
4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[6-phenyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;phenylboronic acid has a molecular weight of 1109.30 g/mol, XLogP of 8.91, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[6-chloro-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one;4-amino-5,5-dimethyl-2-[6-phenyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one;phenylboronic acid is sourced from PubChem (CID 157055756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).