sodium 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetate

C26H24ClN6NaO3 — CID 58628315

IUPACsodium 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetate
SMILESO=C([O-])CNC1CCN(c2ccccc2NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1.[Na+]
InChIInChI=1S/C26H25ClN6O3.Na/c27-18-5-3-4-17(14-18)20-15-29-33-13-10-22(30-25(20)33)26(36)31-21-6-1-2-7-23(21)32-11-8-19(9-12-32)28-16-24(34)35;/h1-7,10,13-15,19,28H,8-9,11-12,16H2,(H,31,36)(H,34,35);/q;+1/p-1
InChIKeyHEYFKDJSEYLNBJ-UHFFFAOYSA-M
MW526.96 g/mol
LogP-0.39
Rot. Bonds7

About sodium 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetate

sodium 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetate (PubChem CID 58628315) has the molecular formula C26H24ClN6NaO3 and a molecular weight of 526.96 g/mol. Its IUPAC name is sodium 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetate
PubChem CID58628315
Molecular FormulaC26H24ClN6NaO3
Molecular Weight526.96 g/mol
Exact Mass526.15
IUPAC Namesodium 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetate
SMILESO=C([O-])CNC1CCN(c2ccccc2NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1.[Na+]
InChIInChI=1S/C26H25ClN6O3.Na/c27-18-5-3-4-17(14-18)20-15-29-33-13-10-22(30-25(20)33)26(36)31-21-6-1-2-7-23(21)32-11-8-19(9-12-32)28-16-24(34)35;/h1-7,10,13-15,19,28H,8-9,11-12,16H2,(H,31,36)(H,34,35);/q;+1/p-1
InChIKeyHEYFKDJSEYLNBJ-UHFFFAOYSA-M
XLogP-0.39
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.96
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-chlorophenyl)-N-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 44524414
2-[(3-Chlorophenyl)methyl]-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 155534129
N-(3-(3-chlorophenyl)pyridin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49857227
N-[4-[2-(3-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]benzamide
CID 59759608
N-[4-[2-(4-chlorophenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]benzamide
CID 59759685
N-[3-(3-chlorophenyl)-1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70495652
N-[5-(3-chlorophenyl)-2-methyl-4-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497750
N-(2-(3-chlorophenyl)pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497865
N-(3-chloro-2-pyridinyl)-N-[(3R)-piperidin-3-yl]-4-pyrazolo[1,5-a]pyrimidin-3-ylbenzamide
CID 86279101
N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89841854
(S)-2-Amino-N-(1-(8-chloro-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl)ethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89841941
2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 89842220

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetate?
The IUPAC name of sodium 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetate (CID 58628315) is sodium 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetate.
What is the SMILES notation for sodium 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetate?
The canonical SMILES for sodium 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetate is O=C([O-])CNC1CCN(c2ccccc2NC(=O)c2ccn3ncc(-c4cccc(Cl)c4)c3n2)CC1.[Na+].
What is the InChIKey of sodium 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetate?
The InChIKey is HEYFKDJSEYLNBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25ClN6O3.Na/c27-18-5-3-4-17(14-18)20-15-29-33-13-10-22(30-25(20)33)26(36)31-21-6-1-2-7-23(21)32-11-8-19(9-12-32)28-16-24(34)35;/h1-7,10,13-15,19,28H,8-9,11-12,16H2,(H,31,36)(H,34,35);/q;+1/p-1.
What are the key properties of sodium 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetate?
sodium 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetate has a molecular weight of 526.96 g/mol, XLogP of -0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetate is sourced from PubChem (CID 58628315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).