2-chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone

C42H45Cl5FN13O2 — CID 157074285

IUPAC2-chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)CC1.O=C(CN1CC[C@@H](F)C1)N1CCN(c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)CC1
InChIInChI=1S/C23H26Cl2FN7O.C19H19Cl3N6O/c24-17-2-1-16(19(25)11-17)13-27-21-12-22(29-20-3-5-28-33(20)21)31-7-9-32(10-8-31)23(34)15-30-6-4-18(26)14-30;20-11-19(29)27-7-5-26(6-8-27)18-10-17(28-16(25-18)3-4-24-28)23-12-13-1-2-14(21)9-15(13)22/h1-3,5,11-12,18,27H,4,6-10,13-15H2;1-4,9-10,23H,5-8,11-12H2/t18-;/m1./s1
InChIKeyACUDJUHUDDEWEV-GMUIIQOCSA-N
MW960.17 g/mol
LogP6.88
Rot. Bonds11

About 2-chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone

2-chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone (PubChem CID 157074285) has the molecular formula C42H45Cl5FN13O2 and a molecular weight of 960.17 g/mol. Its IUPAC name is 2-chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
PubChem CID157074285
Molecular FormulaC42H45Cl5FN13O2
Molecular Weight960.17 g/mol
Exact Mass957.22
IUPAC Name2-chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)CC1.O=C(CN1CC[C@@H](F)C1)N1CCN(c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)CC1
InChIInChI=1S/C23H26Cl2FN7O.C19H19Cl3N6O/c24-17-2-1-16(19(25)11-17)13-27-21-12-22(29-20-3-5-28-33(20)21)31-7-9-32(10-8-31)23(34)15-30-6-4-18(26)14-30;20-11-19(29)27-7-5-26(6-8-27)18-10-17(28-16(25-18)3-4-24-28)23-12-13-1-2-14(21)9-15(13)22/h1-3,5,11-12,18,27H,4,6-10,13-15H2;1-4,9-10,23H,5-8,11-12H2/t18-;/m1./s1
InChIKeyACUDJUHUDDEWEV-GMUIIQOCSA-N
XLogP6.88
TPSA134.78 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.17
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-2-[4-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
CID 53196736
1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
CID 57781860
N-[(2-Chlorophenyl)methyl]-2-{4-[4-(pyridin-2-YL)piperazin-1-YL]-1H-pyrazolo[3,4-D]pyrimidin-1-YL}acetamide
CID 53196658
{4-[7-(2,4-Dichloro-benzylamino)-pyrazolo[1,5-a]pyrimidin-5-yl]-piperazin-1-yl}-pyrrolidin-2-yl-methanone
CID 17751189
2-Chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 57781674
N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]pyrrolidine-1-carboxamide
CID 57781690
[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 57781822
N-[(3R)-1-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide
CID 89487983
1-[[4-[[4-[(6-Chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
CID 118499466
1-[[4-[[4-[(7-Chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
CID 118500154
2-[4-[7-[(2,4-Dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 141609184
1-[4-[7-[(2,4-Dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-(propylamino)ethanone
CID 143477254

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone (CID 157074285) is 2-chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone is O=C(CCl)N1CCN(c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)CC1.O=C(CN1CC[C@@H](F)C1)N1CCN(c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)CC1.
What is the InChIKey of 2-chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone?
The InChIKey is ACUDJUHUDDEWEV-GMUIIQOCSA-N. The full InChI is InChI=1S/C23H26Cl2FN7O.C19H19Cl3N6O/c24-17-2-1-16(19(25)11-17)13-27-21-12-22(29-20-3-5-28-33(20)21)31-7-9-32(10-8-31)23(34)15-30-6-4-18(26)14-30;20-11-19(29)27-7-5-26(6-8-27)18-10-17(28-16(25-18)3-4-24-28)23-12-13-1-2-14(21)9-15(13)22/h1-3,5,11-12,18,27H,4,6-10,13-15H2;1-4,9-10,23H,5-8,11-12H2/t18-;/m1./s1.
What are the key properties of 2-chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone?
2-chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone has a molecular weight of 960.17 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone is sourced from PubChem (CID 157074285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).