tris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane

C102H88Cl3F6N21O18 — CID 167605906

IUPACtris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane
SMILESC.C.C.COc1ccc(-c2nn([C@@H](C)c3nc4cccc(Cl)c4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F.COc1ccc(-c2nn([C@@H](C)c3nc4cccc(Cl)c4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F.COc1ccc(-c2nn([C@@H](C)c3nc4cccc(Cl)c4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F.O=C(O)/C=C/C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)c1ccccc1
InChIInChI=1S/3C28H20ClF2N7O2.C7H6O2.C4H6O6.C4H4O4.3CH4/c3*1-14(26-35-18-10-6-9-17(29)20(18)28(39)37(26)15-7-4-3-5-8-15)38-27-21(25(32)33-13-34-27)24(36-38)16-11-12-19(40-2)23(31)22(16)30;8-7(9)6-4-2-1-3-5-6;5-1(3(7)8)2(6)4(9)10;5-3(6)1-2-4(7)8;;;/h3*3-14H,1-2H3,(H2,32,33,34);1-5H,(H,8,9);1-2,5-6H,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8);3*1H4/b;;;;;2-1+;;;/t3*14-;;1-,2-;;;;/m000.1..../s1
InChIKeyDFXVJHCXRBDKDF-FJPLGLQSSA-N
MW2116.30 g/mol
LogP16.85
Rot. Bonds21

About tris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane

tris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane (PubChem CID 167605906) has the molecular formula C102H88Cl3F6N21O18 and a molecular weight of 2116.30 g/mol. Its IUPAC name is tris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane.

Molecular Properties

Compound Nametris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane
PubChem CID167605906
Molecular FormulaC102H88Cl3F6N21O18
Molecular Weight2116.30 g/mol
Exact Mass2113.56
IUPAC Nametris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane
SMILESC.C.C.COc1ccc(-c2nn([C@@H](C)c3nc4cccc(Cl)c4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F.COc1ccc(-c2nn([C@@H](C)c3nc4cccc(Cl)c4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F.COc1ccc(-c2nn([C@@H](C)c3nc4cccc(Cl)c4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F.O=C(O)/C=C/C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)c1ccccc1
InChIInChI=1S/3C28H20ClF2N7O2.C7H6O2.C4H6O6.C4H4O4.3CH4/c3*1-14(26-35-18-10-6-9-17(29)20(18)28(39)37(26)15-7-4-3-5-8-15)38-27-21(25(32)33-13-34-27)24(36-38)16-11-12-19(40-2)23(31)22(16)30;8-7(9)6-4-2-1-3-5-6;5-1(3(7)8)2(6)4(9)10;5-3(6)1-2-4(7)8;;;/h3*3-14H,1-2H3,(H2,32,33,34);1-5H,(H,8,9);1-2,5-6H,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8);3*1H4/b;;;;;2-1+;;;/t3*14-;;1-,2-;;;;/m000.1..../s1
InChIKeyDFXVJHCXRBDKDF-FJPLGLQSSA-N
XLogP16.85
TPSA568.18 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds21
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002116.30
LogP ≤ 516.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane?
The IUPAC name of tris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane (CID 167605906) is tris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane.
What is the SMILES notation for tris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane?
The canonical SMILES for tris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane is C.C.C.COc1ccc(-c2nn([C@@H](C)c3nc4cccc(Cl)c4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F.COc1ccc(-c2nn([C@@H](C)c3nc4cccc(Cl)c4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F.COc1ccc(-c2nn([C@@H](C)c3nc4cccc(Cl)c4c(=O)n3-c3ccccc3)c3ncnc(N)c23)c(F)c1F.O=C(O)/C=C/C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)c1ccccc1.
What is the InChIKey of tris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane?
The InChIKey is DFXVJHCXRBDKDF-FJPLGLQSSA-N. The full InChI is InChI=1S/3C28H20ClF2N7O2.C7H6O2.C4H6O6.C4H4O4.3CH4/c3*1-14(26-35-18-10-6-9-17(29)20(18)28(39)37(26)15-7-4-3-5-8-15)38-27-21(25(32)33-13-34-27)24(36-38)16-11-12-19(40-2)23(31)22(16)30;8-7(9)6-4-2-1-3-5-6;5-1(3(7)8)2(6)4(9)10;5-3(6)1-2-4(7)8;;;/h3*3-14H,1-2H3,(H2,32,33,34);1-5H,(H,8,9);1-2,5-6H,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8);3*1H4/b;;;;;2-1+;;;/t3*14-;;1-,2-;;;;/m000.1..../s1.
What are the key properties of tris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane?
tris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane has a molecular weight of 2116.30 g/mol, XLogP of 16.85, 21 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[(1S)-1-[4-amino-3-(2,3-difluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-3-phenylquinazolin-4-one);benzoic acid;(E)-but-2-enedioic acid;(2R,3R)-2,3-dihydroxybutanedioic acid;methane is sourced from PubChem (CID 167605906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).