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

C64H64BBrF2N16O8 — CID 157493695

IUPAC2-[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
SMILESO=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)N5CCN(CCO)CC5)cc4)ccc23)n[nH]1)Nc1cccc(F)c1.O=C(Cc1cc(Nc2ncnc3cc(Br)ccc23)n[nH]1)Nc1cccc(F)c1.O=C(c1ccc(B(O)O)cc1)N1CCN(CCO)CC1
InChIInChI=1S/C32H31FN8O3.C19H14BrFN6O.C13H19BN2O4/c33-24-2-1-3-25(17-24)36-30(43)19-26-18-29(39-38-26)37-31-27-9-8-23(16-28(27)34-20-35-31)21-4-6-22(7-5-21)32(44)41-12-10-40(11-13-41)14-15-42;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;17-10-9-15-5-7-16(8-6-15)13(18)11-1-3-12(4-2-11)14(19)20/h1-9,16-18,20,42H,10-15,19H2,(H,36,43)(H2,34,35,37,38,39);1-8,10H,9H2,(H,24,28)(H2,22,23,25,26,27);1-4,17,19-20H,5-10H2
InChIKeyBXONGMXLCMJAQB-UHFFFAOYSA-N
MW1314.03 g/mol
LogP6.13
Rot. Bonds18

About 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

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 (PubChem CID 157493695) has the molecular formula C64H64BBrF2N16O8 and a molecular weight of 1314.03 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-(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.

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-(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
PubChem CID157493695
Molecular FormulaC64H64BBrF2N16O8
Molecular Weight1314.03 g/mol
Exact Mass1312.43
IUPAC Name2-[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
SMILESO=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)N5CCN(CCO)CC5)cc4)ccc23)n[nH]1)Nc1cccc(F)c1.O=C(Cc1cc(Nc2ncnc3cc(Br)ccc23)n[nH]1)Nc1cccc(F)c1.O=C(c1ccc(B(O)O)cc1)N1CCN(CCO)CC1
InChIInChI=1S/C32H31FN8O3.C19H14BrFN6O.C13H19BN2O4/c33-24-2-1-3-25(17-24)36-30(43)19-26-18-29(39-38-26)37-31-27-9-8-23(16-28(27)34-20-35-31)21-4-6-22(7-5-21)32(44)41-12-10-40(11-13-41)14-15-42;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;17-10-9-15-5-7-16(8-6-15)13(18)11-1-3-12(4-2-11)14(19)20/h1-9,16-18,20,42H,10-15,19H2,(H,36,43)(H2,34,35,37,38,39);1-8,10H,9H2,(H,24,28)(H2,22,23,25,26,27);1-4,17,19-20H,5-10H2
InChIKeyBXONGMXLCMJAQB-UHFFFAOYSA-N
XLogP6.13
TPSA319.20 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001314.03
LogP ≤ 56.13
H-Bond Donors ≤ 510
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-(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 with MolForge

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Related Compounds

N-(3-fluorophenyl)-2-(3-(7-(4-(4-(2-hydroxyethyl)piperazine-1-carbonyl)phenyl)quinazolin-4-ylamino)-1H-pyrazol-5-yl)acetamide
CID 44218175
N-(3,5-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 58293228
N-(3-fluorophenyl)-2-[3-[[7-[4-(4-propylpiperazine-1-carbonyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 58293235
2-[4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazin-1-yl]ethyl dihydrogen phosphate
CID 58293240
N-(2,3-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 58293250
2-[3-[[7-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 58293252
sodium;1-(cyclopropylmethyl)piperazine;2-[3-[[7-[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(oxomethyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;hydroxide
CID 157166978
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;carbon dioxide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;(4-methylphenyl)boronic acid
CID 158421520
N-cyclopropyl-4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazine-1-carboxamide;N-(cyclopropylmethyl)-4-[4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoyl]piperazine-1-carboxamide
CID 159054041
N-(3-fluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide;N-(3-fluorophenyl)-2-[3-[[7-[4-(4-propylpiperazine-1-carbonyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 160333426
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

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-(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?
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-(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) is 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.
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-(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?
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-(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 is O=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)N5CCN(CCO)CC5)cc4)ccc23)n[nH]1)Nc1cccc(F)c1.O=C(Cc1cc(Nc2ncnc3cc(Br)ccc23)n[nH]1)Nc1cccc(F)c1.O=C(c1ccc(B(O)O)cc1)N1CCN(CCO)CC1.
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-(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?
The InChIKey is BXONGMXLCMJAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN8O3.C19H14BrFN6O.C13H19BN2O4/c33-24-2-1-3-25(17-24)36-30(43)19-26-18-29(39-38-26)37-31-27-9-8-23(16-28(27)34-20-35-31)21-4-6-22(7-5-21)32(44)41-12-10-40(11-13-41)14-15-42;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;17-10-9-15-5-7-16(8-6-15)13(18)11-1-3-12(4-2-11)14(19)20/h1-9,16-18,20,42H,10-15,19H2,(H,36,43)(H2,34,35,37,38,39);1-8,10H,9H2,(H,24,28)(H2,22,23,25,26,27);1-4,17,19-20H,5-10H2.
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-(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?
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 has a molecular weight of 1314.03 g/mol, XLogP of 6.13, 18 rotatable bonds, 10 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-(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 is sourced from PubChem (CID 157493695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).