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

C23H28N6O3 — CID 129284395

IUPACN-[6-[4-(2-hydroxyethyl)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(CCO)CC3)cc2O1
InChIInChI=1S/C23H28N6O3/c1-23(2)14-16-12-18(26-22(31)17-15-25-29-5-3-4-24-21(17)29)19(13-20(16)32-23)28-8-6-27(7-9-28)10-11-30/h3-5,12-13,15,30H,6-11,14H2,1-2H3,(H,26,31)
InChIKeyPUCGCLGXRSNVHZ-UHFFFAOYSA-N
MW436.52 g/mol
LogP1.81
Rot. Bonds5

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

N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129284395) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[6-[4-(2-hydroxyethyl)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-hydroxyethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129284395
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC NameN-[6-[4-(2-hydroxyethyl)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(CCO)CC3)cc2O1
InChIInChI=1S/C23H28N6O3/c1-23(2)14-16-12-18(26-22(31)17-15-25-29-5-3-4-24-21(17)29)19(13-20(16)32-23)28-8-6-27(7-9-28)10-11-30/h3-5,12-13,15,30H,6-11,14H2,1-2H3,(H,26,31)
InChIKeyPUCGCLGXRSNVHZ-UHFFFAOYSA-N
XLogP1.81
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.81
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-hydroxyethyl)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-hydroxyethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129284395) is N-[6-[4-(2-hydroxyethyl)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-hydroxyethyl)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-hydroxyethyl)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(CCO)CC3)cc2O1.
What is the InChIKey of N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PUCGCLGXRSNVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-23(2)14-16-12-18(26-22(31)17-15-25-29-5-3-4-24-21(17)29)19(13-20(16)32-23)28-8-6-27(7-9-28)10-11-30/h3-5,12-13,15,30H,6-11,14H2,1-2H3,(H,26,31).
What are the key properties of N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 1.81, 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-hydroxyethyl)piperazin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129284395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).