2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine

C66H70BBrF2N16O8S2 — CID 161411349

IUPAC2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3ccc4c(Nc5cc(CC(=O)Nc6cccc(F)c6)[nH]n5)ncnc4c3)cc2)CC1.CN1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.O=C(Cc1cc(Nc2ncnc3cc(Br)ccc23)n[nH]1)Nc1cccc(F)c1
InChIInChI=1S/C30H29FN8O3S.C19H14BrFN6O.C17H27BN2O4S/c1-38-11-13-39(14-12-38)43(41,42)25-8-5-20(6-9-25)21-7-10-26-27(15-21)32-19-33-30(26)35-28-17-24(36-37-28)18-29(40)34-23-4-2-3-22(31)16-23;20-11-4-5-15-16(6-11)22-10-23-19(15)25-17-8-14(26-27-17)9-18(28)24-13-3-1-2-12(21)7-13;1-16(2)17(3,4)24-18(23-16)14-6-8-15(9-7-14)25(21,22)20-12-10-19(5)11-13-20/h2-10,15-17,19H,11-14,18H2,1H3,(H,34,40)(H2,32,33,35,36,37);1-8,10H,9H2,(H,24,28)(H2,22,23,25,26,27);6-9H,10-13H2,1-5H3
InChIKeyVVMWVKQRDCNRCH-UHFFFAOYSA-N
MW1408.24 g/mol
LogP9.12
Rot. Bonds16

About 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine

2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine (PubChem CID 161411349) has the molecular formula C66H70BBrF2N16O8S2 and a molecular weight of 1408.24 g/mol. Its IUPAC name is 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine.

Molecular Properties

Compound Name2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine
PubChem CID161411349
Molecular FormulaC66H70BBrF2N16O8S2
Molecular Weight1408.24 g/mol
Exact Mass1406.42
IUPAC Name2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3ccc4c(Nc5cc(CC(=O)Nc6cccc(F)c6)[nH]n5)ncnc4c3)cc2)CC1.CN1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.O=C(Cc1cc(Nc2ncnc3cc(Br)ccc23)n[nH]1)Nc1cccc(F)c1
InChIInChI=1S/C30H29FN8O3S.C19H14BrFN6O.C17H27BN2O4S/c1-38-11-13-39(14-12-38)43(41,42)25-8-5-20(6-9-25)21-7-10-26-27(15-21)32-19-33-30(26)35-28-17-24(36-37-28)18-29(40)34-23-4-2-3-22(31)16-23;20-11-4-5-15-16(6-11)22-10-23-19(15)25-17-8-14(26-27-17)9-18(28)24-13-3-1-2-12(21)7-13;1-16(2)17(3,4)24-18(23-16)14-6-8-15(9-7-14)25(21,22)20-12-10-19(5)11-13-20/h2-10,15-17,19H,11-14,18H2,1H3,(H,34,40)(H2,32,33,35,36,37);1-8,10H,9H2,(H,24,28)(H2,22,23,25,26,27);6-9H,10-13H2,1-5H3
InChIKeyVVMWVKQRDCNRCH-UHFFFAOYSA-N
XLogP9.12
TPSA290.88 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001408.24
LogP ≤ 59.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine with MolForge

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Related Compounds

N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 44218177
2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]boronic acid
CID 157493695
2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-propylpiperazine-1-carbonyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;[4-(4-propylpiperazine-1-carbonyl)phenyl]boronic acid
CID 157617579
2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3S)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine
CID 158668284
2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;(3R)-3-fluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpyrrolidine
CID 158668285

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine?
The IUPAC name of 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine (CID 161411349) is 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine.
What is the SMILES notation for 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine?
The canonical SMILES for 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine is CN1CCN(S(=O)(=O)c2ccc(-c3ccc4c(Nc5cc(CC(=O)Nc6cccc(F)c6)[nH]n5)ncnc4c3)cc2)CC1.CN1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.O=C(Cc1cc(Nc2ncnc3cc(Br)ccc23)n[nH]1)Nc1cccc(F)c1.
What is the InChIKey of 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine?
The InChIKey is VVMWVKQRDCNRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN8O3S.C19H14BrFN6O.C17H27BN2O4S/c1-38-11-13-39(14-12-38)43(41,42)25-8-5-20(6-9-25)21-7-10-26-27(15-21)32-19-33-30(26)35-28-17-24(36-37-28)18-29(40)34-23-4-2-3-22(31)16-23;20-11-4-5-15-16(6-11)22-10-23-19(15)25-17-8-14(26-27-17)9-18(28)24-13-3-1-2-12(21)7-13;1-16(2)17(3,4)24-18(23-16)14-6-8-15(9-7-14)25(21,22)20-12-10-19(5)11-13-20/h2-10,15-17,19H,11-14,18H2,1H3,(H,34,40)(H2,32,33,35,36,37);1-8,10H,9H2,(H,24,28)(H2,22,23,25,26,27);6-9H,10-13H2,1-5H3.
What are the key properties of 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine?
2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine has a molecular weight of 1408.24 g/mol, XLogP of 9.12, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine is sourced from PubChem (CID 161411349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).