N-[6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H27N7O3 — CID 129284078

IUPACN-[6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(N)=O)CC3)cc2O1
InChIInChI=1S/C23H27N7O3/c1-23(2)12-15-10-17(27-22(32)16-13-26-30-5-3-4-25-21(16)30)18(11-19(15)33-23)29-8-6-28(7-9-29)14-20(24)31/h3-5,10-11,13H,6-9,12,14H2,1-2H3,(H2,24,31)(H,27,32)
InChIKeyTVWUXEGJFJCUJM-UHFFFAOYSA-N
MW449.52 g/mol
LogP1.30
Rot. Bonds5

About N-[6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129284078) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129284078
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC NameN-[6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(N)=O)CC3)cc2O1
InChIInChI=1S/C23H27N7O3/c1-23(2)12-15-10-17(27-22(32)16-13-26-30-5-3-4-25-21(16)30)18(11-19(15)33-23)29-8-6-28(7-9-29)14-20(24)31/h3-5,10-11,13H,6-9,12,14H2,1-2H3,(H2,24,31)(H,27,32)
InChIKeyTVWUXEGJFJCUJM-UHFFFAOYSA-N
XLogP1.30
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129284078) is N-[6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(N)=O)CC3)cc2O1.
What is the InChIKey of N-[6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is TVWUXEGJFJCUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-23(2)12-15-10-17(27-22(32)16-13-26-30-5-3-4-25-21(16)30)18(11-19(15)33-23)29-8-6-28(7-9-29)14-20(24)31/h3-5,10-11,13H,6-9,12,14H2,1-2H3,(H2,24,31)(H,27,32).
What are the key properties of N-[6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 449.52 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129284078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).