N-[[1-[4-chloro-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid

C20H24BClN6O2 — CID 58056104

IUPACN-[[1-[4-chloro-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid
SMILESCB(O)NCC1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cccnc23)CC1
InChIInChI=1S/C20H24BClN6O2/c1-21(30)24-12-14-5-9-27(10-6-14)18-4-3-15(22)11-17(18)26-20(29)16-13-25-28-8-2-7-23-19(16)28/h2-4,7-8,11,13-14,24,30H,5-6,9-10,12H2,1H3,(H,26,29)
InChIKeyZZNHZCDLYPKIAT-UHFFFAOYSA-N
MW426.72 g/mol
LogP2.55
Rot. Bonds6

About N-[[1-[4-chloro-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid

N-[[1-[4-chloro-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid (PubChem CID 58056104) has the molecular formula C20H24BClN6O2 and a molecular weight of 426.72 g/mol. Its IUPAC name is N-[[1-[4-chloro-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[[1-[4-chloro-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid
PubChem CID58056104
Molecular FormulaC20H24BClN6O2
Molecular Weight426.72 g/mol
Exact Mass426.17
IUPAC NameN-[[1-[4-chloro-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid
SMILESCB(O)NCC1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cccnc23)CC1
InChIInChI=1S/C20H24BClN6O2/c1-21(30)24-12-14-5-9-27(10-6-14)18-4-3-15(22)11-17(18)26-20(29)16-13-25-28-8-2-7-23-19(16)28/h2-4,7-8,11,13-14,24,30H,5-6,9-10,12H2,1H3,(H,26,29)
InChIKeyZZNHZCDLYPKIAT-UHFFFAOYSA-N
XLogP2.55
TPSA94.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.72
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-(5-chloro-2-morpholin-4-ylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58056194
N-(5-chloro-2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 755928
N-[5-chloro-2-(2-methoxyethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66664795
N-[5-chloro-2-(2-hydroxyethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66664748
N-[3-(5-chloro-2-methoxyphenyl)-1-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496734
N-[6-[3-(2-methoxyethyl)pyrrolidin-1-yl]-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 145338886
N-[5-(5-chloro-2-ethoxyphenyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496681
N-(5-chloro-2-piperidin-1-ylphenyl)-6-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157080179
N-[(2R)-2-(2-hydroxyethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129297549
N-[5-(5-chloro-2-methoxyphenyl)-1-(oxan-4-ylmethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497038
N-[3-(5-chloro-2-methoxyphenyl)-1-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497937

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-chloro-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid?
The IUPAC name of N-[[1-[4-chloro-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid (CID 58056104) is N-[[1-[4-chloro-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid.
What is the SMILES notation for N-[[1-[4-chloro-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid?
The canonical SMILES for N-[[1-[4-chloro-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid is CB(O)NCC1CCN(c2ccc(Cl)cc2NC(=O)c2cnn3cccnc23)CC1.
What is the InChIKey of N-[[1-[4-chloro-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid?
The InChIKey is ZZNHZCDLYPKIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BClN6O2/c1-21(30)24-12-14-5-9-27(10-6-14)18-4-3-15(22)11-17(18)26-20(29)16-13-25-28-8-2-7-23-19(16)28/h2-4,7-8,11,13-14,24,30H,5-6,9-10,12H2,1H3,(H,26,29).
What are the key properties of N-[[1-[4-chloro-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid?
N-[[1-[4-chloro-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid has a molecular weight of 426.72 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-chloro-2-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)phenyl]piperidin-4-yl]methyl]-methylboronamidic acid is sourced from PubChem (CID 58056104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).