3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide

C27H27Cl2N7O2 — CID 169148025

IUPAC3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide
SMILESCN(CCC(N)=O)c1cc(N2CC(CC(N)=O)C2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C27H27Cl2N7O2/c1-34(11-10-21(30)37)23-13-24(35-14-16(15-35)12-22(31)38)36-27(32-23)25(17-6-8-18(28)9-7-17)26(33-36)19-4-2-3-5-20(19)29/h2-9,13,16H,10-12,14-15H2,1H3,(H2,30,37)(H2,31,38)
InChIKeyAEQHSDAAIJNGSY-UHFFFAOYSA-N
MW552.47 g/mol
LogP3.99
Rot. Bonds9

About 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide

3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide (PubChem CID 169148025) has the molecular formula C27H27Cl2N7O2 and a molecular weight of 552.47 g/mol. Its IUPAC name is 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide.

Molecular Properties

Compound Name3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide
PubChem CID169148025
Molecular FormulaC27H27Cl2N7O2
Molecular Weight552.47 g/mol
Exact Mass551.16
IUPAC Name3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide
SMILESCN(CCC(N)=O)c1cc(N2CC(CC(N)=O)C2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C27H27Cl2N7O2/c1-34(11-10-21(30)37)23-13-24(35-14-16(15-35)12-22(31)38)36-27(32-23)25(17-6-8-18(28)9-7-17)26(33-36)19-4-2-3-5-20(19)29/h2-9,13,16H,10-12,14-15H2,1H3,(H2,30,37)(H2,31,38)
InChIKeyAEQHSDAAIJNGSY-UHFFFAOYSA-N
XLogP3.99
TPSA122.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.47
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[7-[(3R)-3-(2-amino-2-oxoethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide
CID 169147952
3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-N-methylpropanamide
CID 169148032
2-[(3R)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-[dimethylphosphorylmethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 169148069
1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-3-carboxamide
CID 169148065
1-[5-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-ethoxypiperidine-4-carboxamide
CID 169148084
1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-(ethylamino)azetidine-3-carboxylic acid
CID 21083691
1-[7-(2-chlorophenyl)-2-methyl-8-(4-methylphenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxamide
CID 69212692
7-chloro-2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine
CID 21083721
1-[7-(2-chlorophenyl)-4-methyl-8-(4-methylphenyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-3-(ethylamino)azetidine-3-carboxamide
CID 11754721
1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-4-propan-2-yloxypiperidine-4-carboxamide
CID 169147961
1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-4-(4-fluorophenyl)piperidin-4-ol
CID 10053204
1-[7-(2-chlorophenyl)-8-(4-chlorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-(ethylamino)azetidine-3-carboxylic acid
CID 69212529

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide?
The IUPAC name of 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide (CID 169148025) is 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide.
What is the SMILES notation for 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide?
The canonical SMILES for 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide is CN(CCC(N)=O)c1cc(N2CC(CC(N)=O)C2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide?
The InChIKey is AEQHSDAAIJNGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N7O2/c1-34(11-10-21(30)37)23-13-24(35-14-16(15-35)12-22(31)38)36-27(32-23)25(17-6-8-18(28)9-7-17)26(33-36)19-4-2-3-5-20(19)29/h2-9,13,16H,10-12,14-15H2,1H3,(H2,30,37)(H2,31,38).
What are the key properties of 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide?
3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide has a molecular weight of 552.47 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]propanamide is sourced from PubChem (CID 169148025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).