N-[2-(azepan-1-yl)-5-ethyl-4-(hydroxymethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane

C24H33N5O3 — CID 145338731

IUPACN-[2-(azepan-1-yl)-5-ethyl-4-(hydroxymethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane
SMILESCC.CCc1cc(NC(=O)c2cnn3cccnc23)c(N2CCCCCC2)cc1OCO
InChIInChI=1S/C22H27N5O3.C2H6/c1-2-16-12-18(25-22(29)17-14-24-27-11-7-8-23-21(17)27)19(13-20(16)30-15-28)26-9-5-3-4-6-10-26;1-2/h7-8,11-14,28H,2-6,9-10,15H2,1H3,(H,25,29);1-2H3
InChIKeyTXPMHTWUISDCFM-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.28
Rot. Bonds6

About N-[2-(azepan-1-yl)-5-ethyl-4-(hydroxymethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane

N-[2-(azepan-1-yl)-5-ethyl-4-(hydroxymethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane (PubChem CID 145338731) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-5-ethyl-4-(hydroxymethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-5-ethyl-4-(hydroxymethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane
PubChem CID145338731
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC NameN-[2-(azepan-1-yl)-5-ethyl-4-(hydroxymethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane
SMILESCC.CCc1cc(NC(=O)c2cnn3cccnc23)c(N2CCCCCC2)cc1OCO
InChIInChI=1S/C22H27N5O3.C2H6/c1-2-16-12-18(25-22(29)17-14-24-27-11-7-8-23-21(17)27)19(13-20(16)30-15-28)26-9-5-3-4-6-10-26;1-2/h7-8,11-14,28H,2-6,9-10,15H2,1H3,(H,25,29);1-2H3
InChIKeyTXPMHTWUISDCFM-UHFFFAOYSA-N
XLogP4.28
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58056141
N-(2-methyl-6-pyrrolidin-1-yl-2,3-dihydro-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 145338503
N-[4-(phenylcarbamoyl)-2-piperidin-1-ylphenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 141316907
N-[2-(hydroxymethyl)-6-(4-methylazepan-1-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 145338713
N-[(2S)-6-[(4R)-4-hydroxyazepan-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129297064
N-[(2R)-2-(hydroxymethyl)-6-[(4R)-4-hydroxy-4-methylazepan-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-2-(hydroxymethyl)-6-[(4S)-4-hydroxy-4-methylazepan-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159283697
N-(5-chloro-2-morpholin-4-ylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58056194
N-[4-hydroxy-5-[[(1R)-2-hydroxy-1-(trifluoromethyl)cyclopropyl]methyl]-2-morpholin-4-ylphenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129297723
N-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129283946
N-[(2R)-2-ethyl-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284178
N-[[1-[4-chloro-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid
CID 58056104
N-(2-ethyl-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284180

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-5-ethyl-4-(hydroxymethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane?
The IUPAC name of N-[2-(azepan-1-yl)-5-ethyl-4-(hydroxymethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane (CID 145338731) is N-[2-(azepan-1-yl)-5-ethyl-4-(hydroxymethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane.
What is the SMILES notation for N-[2-(azepan-1-yl)-5-ethyl-4-(hydroxymethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane?
The canonical SMILES for N-[2-(azepan-1-yl)-5-ethyl-4-(hydroxymethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane is CC.CCc1cc(NC(=O)c2cnn3cccnc23)c(N2CCCCCC2)cc1OCO.
What is the InChIKey of N-[2-(azepan-1-yl)-5-ethyl-4-(hydroxymethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane?
The InChIKey is TXPMHTWUISDCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3.C2H6/c1-2-16-12-18(25-22(29)17-14-24-27-11-7-8-23-21(17)27)19(13-20(16)30-15-28)26-9-5-3-4-6-10-26;1-2/h7-8,11-14,28H,2-6,9-10,15H2,1H3,(H,25,29);1-2H3.
What are the key properties of N-[2-(azepan-1-yl)-5-ethyl-4-(hydroxymethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane?
N-[2-(azepan-1-yl)-5-ethyl-4-(hydroxymethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane has a molecular weight of 439.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-5-ethyl-4-(hydroxymethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;ethane is sourced from PubChem (CID 145338731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).