1-(2-chloroethyl)-3-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]imidazolidin-2-one

C44H37Cl5N12O2 — CID 157343740

IUPAC1-(2-chloroethyl)-3-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]imidazolidin-2-one
SMILESO=C(NCCCl)Nc1ccc(-c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)cc1.O=C1NCCN1c1ccc(-c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)cc1
InChIInChI=1S/C22H19Cl3N6O.C22H18Cl2N6O/c23-8-10-26-22(32)29-17-5-2-14(3-6-17)19-12-21(31-20(30-19)7-9-28-31)27-13-15-1-4-16(24)11-18(15)25;23-16-4-1-15(18(24)11-16)13-26-21-12-19(28-20-7-8-27-30(20)21)14-2-5-17(6-3-14)29-10-9-25-22(29)31/h1-7,9,11-12,27H,8,10,13H2,(H2,26,29,32);1-8,11-12,26H,9-10,13H2,(H,25,31)
InChIKeyBGRZMDBWFIUVHJ-UHFFFAOYSA-N
MW943.13 g/mol
LogP10.52
Rot. Bonds12

About 1-(2-chloroethyl)-3-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]imidazolidin-2-one

1-(2-chloroethyl)-3-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]imidazolidin-2-one (PubChem CID 157343740) has the molecular formula C44H37Cl5N12O2 and a molecular weight of 943.13 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]imidazolidin-2-one
PubChem CID157343740
Molecular FormulaC44H37Cl5N12O2
Molecular Weight943.13 g/mol
Exact Mass940.16
IUPAC Name1-(2-chloroethyl)-3-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]imidazolidin-2-one
SMILESO=C(NCCCl)Nc1ccc(-c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)cc1.O=C1NCCN1c1ccc(-c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)cc1
InChIInChI=1S/C22H19Cl3N6O.C22H18Cl2N6O/c23-8-10-26-22(32)29-17-5-2-14(3-6-17)19-12-21(31-20(30-19)7-9-28-31)27-13-15-1-4-16(24)11-18(15)25;23-16-4-1-15(18(24)11-16)13-26-21-12-19(28-20-7-8-27-30(20)21)14-2-5-17(6-3-14)29-10-9-25-22(29)31/h1-7,9,11-12,27H,8,10,13H2,(H2,26,29,32);1-8,11-12,26H,9-10,13H2,(H,25,31)
InChIKeyBGRZMDBWFIUVHJ-UHFFFAOYSA-N
XLogP10.52
TPSA157.91 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.13
LogP ≤ 510.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(2-chloroethyl)-3-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]imidazolidin-2-one with MolForge

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Related Compounds

4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-(1-methylpyrazol-3-yl)piperazine-1-carboxamide
CID 135156530
N'-[4-(2,4-dichlorophenyl)-5-imidazol-1-ylpyrimidin-2-yl]-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)ethane-1,2-diamine
CID 137631497
N-[2,6-dichloro-4-(pyrrolidin-1-ylmethyl)phenyl]-4-[4-(1-phenyl-4H-imidazo[4,5-d]pyrazol-5-yl)phenyl]piperazine-1-carboxamide
CID 135876103
N-[(1R,3S)-3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 140628482
N-[(1R)-3-[[2-(5-chloro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 140628513
4-[5-(4-Chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 135568159
4-(6-benzyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 45961125
4-[6-Benzyl-1-(3-chlorophenyl)-1H-pyrazolo[3,4-D]pyrimidin-4-YL]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 46074534
5-Oxopyrrolidine-2-carboxylic acid {4-[7-(2,4-dichlorobenzylamino)-pyrazolo[1,5-a]pyrimidin-5-yl]-phenyl}amide
CID 17751116
1-{4-[7-(2,4-Dichlorobenzylamino)-pyrazolo[1,5-a]pyrimidin-5-yl]-phenyl}-imidazolidin-2-one
CID 17751118
3-{4-[7-(2,4-Dichlorobenzylamino)-pyrazolo[1,5-a]pyrimidin-5-yl]-phenyl}-1,1-dimethylurea
CID 17751154
N-[(2,4-dichlorophenyl)methyl]-5-[2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 17751410

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]imidazolidin-2-one?
The IUPAC name of 1-(2-chloroethyl)-3-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]imidazolidin-2-one (CID 157343740) is 1-(2-chloroethyl)-3-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]imidazolidin-2-one.
What is the SMILES notation for 1-(2-chloroethyl)-3-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]imidazolidin-2-one?
The canonical SMILES for 1-(2-chloroethyl)-3-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]imidazolidin-2-one is O=C(NCCCl)Nc1ccc(-c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)cc1.O=C1NCCN1c1ccc(-c2cc(NCc3ccc(Cl)cc3Cl)n3nccc3n2)cc1.
What is the InChIKey of 1-(2-chloroethyl)-3-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]imidazolidin-2-one?
The InChIKey is BGRZMDBWFIUVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N6O.C22H18Cl2N6O/c23-8-10-26-22(32)29-17-5-2-14(3-6-17)19-12-21(31-20(30-19)7-9-28-31)27-13-15-1-4-16(24)11-18(15)25;23-16-4-1-15(18(24)11-16)13-26-21-12-19(28-20-7-8-27-30(20)21)14-2-5-17(6-3-14)29-10-9-25-22(29)31/h1-7,9,11-12,27H,8,10,13H2,(H2,26,29,32);1-8,11-12,26H,9-10,13H2,(H,25,31).
What are the key properties of 1-(2-chloroethyl)-3-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]imidazolidin-2-one?
1-(2-chloroethyl)-3-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]imidazolidin-2-one has a molecular weight of 943.13 g/mol, XLogP of 10.52, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]urea;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]imidazolidin-2-one is sourced from PubChem (CID 157343740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).