2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide

C28H32N4O2 — CID 118731301

IUPAC2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cc1c(-c2ccc(OCCc3ccccc3)cc2)nn2c(C)cc(C)nc12
InChIInChI=1S/C28H32N4O2/c1-5-31(6-2)26(33)19-25-27(30-32-21(4)18-20(3)29-28(25)32)23-12-14-24(15-13-23)34-17-16-22-10-8-7-9-11-22/h7-15,18H,5-6,16-17,19H2,1-4H3
InChIKeyHTRJPNZKQJNIGN-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.05
Rot. Bonds9

About 2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide

2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide (PubChem CID 118731301) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
PubChem CID118731301
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cc1c(-c2ccc(OCCc3ccccc3)cc2)nn2c(C)cc(C)nc12
InChIInChI=1S/C28H32N4O2/c1-5-31(6-2)26(33)19-25-27(30-32-21(4)18-20(3)29-28(25)32)23-12-14-24(15-13-23)34-17-16-22-10-8-7-9-11-22/h7-15,18H,5-6,16-17,19H2,1-4H3
InChIKeyHTRJPNZKQJNIGN-UHFFFAOYSA-N
XLogP5.05
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide (CID 118731301) is 2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cc1c(-c2ccc(OCCc3ccccc3)cc2)nn2c(C)cc(C)nc12.
What is the InChIKey of 2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide?
The InChIKey is HTRJPNZKQJNIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-5-31(6-2)26(33)19-25-27(30-32-21(4)18-20(3)29-28(25)32)23-12-14-24(15-13-23)34-17-16-22-10-8-7-9-11-22/h7-15,18H,5-6,16-17,19H2,1-4H3.
What are the key properties of 2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide?
2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide has a molecular weight of 456.59 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,7-dimethyl-2-[4-(2-phenylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide is sourced from PubChem (CID 118731301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).