N-[(4-bromophenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide

C24H21BrF3N7O — CID 165406877

IUPACN-[(4-bromophenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)C1CN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)CCN1
InChIInChI=1S/C24H21BrF3N7O/c25-17-5-1-15(2-6-17)11-30-23(36)20-13-34(10-9-29-20)22-19-12-35(33-21(19)31-14-32-22)18-7-3-16(4-8-18)24(26,27)28/h1-8,12,14,20,29H,9-11,13H2,(H,30,36)
InChIKeyFVHXVMDVADHRKY-UHFFFAOYSA-N
MW560.38 g/mol
LogP3.69
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide

N-[(4-bromophenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide (PubChem CID 165406877) has the molecular formula C24H21BrF3N7O and a molecular weight of 560.38 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide
PubChem CID165406877
Molecular FormulaC24H21BrF3N7O
Molecular Weight560.38 g/mol
Exact Mass559.09
IUPAC NameN-[(4-bromophenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)C1CN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)CCN1
InChIInChI=1S/C24H21BrF3N7O/c25-17-5-1-15(2-6-17)11-30-23(36)20-13-34(10-9-29-20)22-19-12-35(33-21(19)31-14-32-22)18-7-3-16(4-8-18)24(26,27)28/h1-8,12,14,20,29H,9-11,13H2,(H,30,36)
InChIKeyFVHXVMDVADHRKY-UHFFFAOYSA-N
XLogP3.69
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide (CID 165406877) is N-[(4-bromophenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide is O=C(NCc1ccc(Br)cc1)C1CN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)CCN1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide?
The InChIKey is FVHXVMDVADHRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF3N7O/c25-17-5-1-15(2-6-17)11-30-23(36)20-13-34(10-9-29-20)22-19-12-35(33-21(19)31-14-32-22)18-7-3-16(4-8-18)24(26,27)28/h1-8,12,14,20,29H,9-11,13H2,(H,30,36).
What are the key properties of N-[(4-bromophenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide?
N-[(4-bromophenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide has a molecular weight of 560.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide is sourced from PubChem (CID 165406877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).