N-[4-[1-[[2-[4-(6-bromoquinazolin-4-yl)piperazine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C37H32BrN11O2 — CID 167797613

IUPACN-[4-[1-[[2-[4-(6-bromoquinazolin-4-yl)piperazine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(Cc5ccccc5C(=O)N5CCN(c6ncnc7ccc(Br)cc67)CC5)nn4)cc3)c2n1
InChIInChI=1S/C37H32BrN11O2/c1-23-17-24(2)49-35(42-23)31(19-41-49)36(50)43-28-10-7-25(8-11-28)33-21-48(45-44-33)20-26-5-3-4-6-29(26)37(51)47-15-13-46(14-16-47)34-30-18-27(38)9-12-32(30)39-22-40-34/h3-12,17-19,21-22H,13-16,20H2,1-2H3,(H,43,50)
InChIKeyPIQNTJYQIAYUHB-UHFFFAOYSA-N
MW742.64 g/mol
LogP5.57
Rot. Bonds7

About N-[4-[1-[[2-[4-(6-bromoquinazolin-4-yl)piperazine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[1-[[2-[4-(6-bromoquinazolin-4-yl)piperazine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167797613) has the molecular formula C37H32BrN11O2 and a molecular weight of 742.64 g/mol. Its IUPAC name is N-[4-[1-[[2-[4-(6-bromoquinazolin-4-yl)piperazine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[1-[[2-[4-(6-bromoquinazolin-4-yl)piperazine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID167797613
Molecular FormulaC37H32BrN11O2
Molecular Weight742.64 g/mol
Exact Mass741.19
IUPAC NameN-[4-[1-[[2-[4-(6-bromoquinazolin-4-yl)piperazine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(Cc5ccccc5C(=O)N5CCN(c6ncnc7ccc(Br)cc67)CC5)nn4)cc3)c2n1
InChIInChI=1S/C37H32BrN11O2/c1-23-17-24(2)49-35(42-23)31(19-41-49)36(50)43-28-10-7-25(8-11-28)33-21-48(45-44-33)20-26-5-3-4-6-29(26)37(51)47-15-13-46(14-16-47)34-30-18-27(38)9-12-32(30)39-22-40-34/h3-12,17-19,21-22H,13-16,20H2,1-2H3,(H,43,50)
InChIKeyPIQNTJYQIAYUHB-UHFFFAOYSA-N
XLogP5.57
TPSA139.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.64
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[4-[1-[[2-[4-(6-bromoquinazolin-4-yl)piperazine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[2-[4-(6-bromoquinazolin-4-yl)piperazine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[1-[[2-[4-(6-bromoquinazolin-4-yl)piperazine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167797613) is N-[4-[1-[[2-[4-(6-bromoquinazolin-4-yl)piperazine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[1-[[2-[4-(6-bromoquinazolin-4-yl)piperazine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[1-[[2-[4-(6-bromoquinazolin-4-yl)piperazine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(C)n2ncc(C(=O)Nc3ccc(-c4cn(Cc5ccccc5C(=O)N5CCN(c6ncnc7ccc(Br)cc67)CC5)nn4)cc3)c2n1.
What is the InChIKey of N-[4-[1-[[2-[4-(6-bromoquinazolin-4-yl)piperazine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PIQNTJYQIAYUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32BrN11O2/c1-23-17-24(2)49-35(42-23)31(19-41-49)36(50)43-28-10-7-25(8-11-28)33-21-48(45-44-33)20-26-5-3-4-6-29(26)37(51)47-15-13-46(14-16-47)34-30-18-27(38)9-12-32(30)39-22-40-34/h3-12,17-19,21-22H,13-16,20H2,1-2H3,(H,43,50).
What are the key properties of N-[4-[1-[[2-[4-(6-bromoquinazolin-4-yl)piperazine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[1-[[2-[4-(6-bromoquinazolin-4-yl)piperazine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 742.64 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[2-[4-(6-bromoquinazolin-4-yl)piperazine-1-carbonyl]phenyl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167797613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).