N-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]-3,5-diethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

C26H23BrN8O — CID 54408477

IUPACN-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]-3,5-diethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1cc(N(C)c2ccc3oc(-c4ccccc4-c4nn[nH]n4)c(Br)c3c2)n2ncc(CC)c2n1
InChIInChI=1S/C26H23BrN8O/c1-4-15-14-28-35-22(12-16(5-2)29-26(15)35)34(3)17-10-11-21-20(13-17)23(27)24(36-21)18-8-6-7-9-19(18)25-30-32-33-31-25/h6-14H,4-5H2,1-3H3,(H,30,31,32,33)
InChIKeyVSKMPKIFUMPBQA-UHFFFAOYSA-N
MW543.43 g/mol
LogP5.98
Rot. Bonds6

About N-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]-3,5-diethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

N-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]-3,5-diethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 54408477) has the molecular formula C26H23BrN8O and a molecular weight of 543.43 g/mol. Its IUPAC name is N-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]-3,5-diethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]-3,5-diethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID54408477
Molecular FormulaC26H23BrN8O
Molecular Weight543.43 g/mol
Exact Mass542.12
IUPAC NameN-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]-3,5-diethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1cc(N(C)c2ccc3oc(-c4ccccc4-c4nn[nH]n4)c(Br)c3c2)n2ncc(CC)c2n1
InChIInChI=1S/C26H23BrN8O/c1-4-15-14-28-35-22(12-16(5-2)29-26(15)35)34(3)17-10-11-21-20(13-17)23(27)24(36-21)18-8-6-7-9-19(18)25-30-32-33-31-25/h6-14H,4-5H2,1-3H3,(H,30,31,32,33)
InChIKeyVSKMPKIFUMPBQA-UHFFFAOYSA-N
XLogP5.98
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.43
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]-3,5-diethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]-3,5-diethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]-3,5-diethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine (CID 54408477) is N-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]-3,5-diethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]-3,5-diethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]-3,5-diethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine is CCc1cc(N(C)c2ccc3oc(-c4ccccc4-c4nn[nH]n4)c(Br)c3c2)n2ncc(CC)c2n1.
What is the InChIKey of N-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]-3,5-diethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VSKMPKIFUMPBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN8O/c1-4-15-14-28-35-22(12-16(5-2)29-26(15)35)34(3)17-10-11-21-20(13-17)23(27)24(36-21)18-8-6-7-9-19(18)25-30-32-33-31-25/h6-14H,4-5H2,1-3H3,(H,30,31,32,33).
What are the key properties of N-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]-3,5-diethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine?
N-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]-3,5-diethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 543.43 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]-3,5-diethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 54408477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).