2-[(3R)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-[dimethylphosphorylmethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide

C28H31Cl2N6O2P — CID 169148069

IUPAC2-[(3R)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-[dimethylphosphorylmethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
SMILESCN(CP(C)(C)=O)c1cc(N2CC[C@H](CC(N)=O)C2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C28H31Cl2N6O2P/c1-34(17-39(2,3)38)24-15-25(35-13-12-18(16-35)14-23(31)37)36-28(32-24)26(19-8-10-20(29)11-9-19)27(33-36)21-6-4-5-7-22(21)30/h4-11,15,18H,12-14,16-17H2,1-3H3,(H2,31,37)/t18-/m1/s1
InChIKeyNBIUZTGYJZQBRG-GOSISDBHSA-N
MW585.48 g/mol
LogP6.09
Rot. Bonds8

About 2-[(3R)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-[dimethylphosphorylmethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide

2-[(3R)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-[dimethylphosphorylmethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide (PubChem CID 169148069) has the molecular formula C28H31Cl2N6O2P and a molecular weight of 585.48 g/mol. Its IUPAC name is 2-[(3R)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-[dimethylphosphorylmethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3R)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-[dimethylphosphorylmethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
PubChem CID169148069
Molecular FormulaC28H31Cl2N6O2P
Molecular Weight585.48 g/mol
Exact Mass584.16
IUPAC Name2-[(3R)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-[dimethylphosphorylmethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
SMILESCN(CP(C)(C)=O)c1cc(N2CC[C@H](CC(N)=O)C2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C28H31Cl2N6O2P/c1-34(17-39(2,3)38)24-15-25(35-13-12-18(16-35)14-23(31)37)36-28(32-24)26(19-8-10-20(29)11-9-19)27(33-36)21-6-4-5-7-22(21)30/h4-11,15,18H,12-14,16-17H2,1-3H3,(H2,31,37)/t18-/m1/s1
InChIKeyNBIUZTGYJZQBRG-GOSISDBHSA-N
XLogP6.09
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.48
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-[dimethylphosphorylmethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 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) is 2-[(3R)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-[dimethylphosphorylmethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3R)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-[dimethylphosphorylmethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[(3R)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-[dimethylphosphorylmethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide is CN(CP(C)(C)=O)c1cc(N2CC[C@H](CC(N)=O)C2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 2-[(3R)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-[dimethylphosphorylmethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is NBIUZTGYJZQBRG-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31Cl2N6O2P/c1-34(17-39(2,3)38)24-15-25(35-13-12-18(16-35)14-23(31)37)36-28(32-24)26(19-8-10-20(29)11-9-19)27(33-36)21-6-4-5-7-22(21)30/h4-11,15,18H,12-14,16-17H2,1-3H3,(H2,31,37)/t18-/m1/s1.
What are the key properties of 2-[(3R)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-[dimethylphosphorylmethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
2-[(3R)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-[dimethylphosphorylmethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 585.48 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-[dimethylphosphorylmethyl(methyl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 169148069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).