N-(4-ethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C28H31N5O5S — CID 53134765

IUPACN-(4-ethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2nn3c(C)cc(C)nc3c2-c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C28H31N5O5S/c1-5-38-23-10-8-22(9-11-23)30-28(34)26-25(27-29-19(3)16-20(4)33(27)31-26)21-7-6-18(2)24(17-21)39(35,36)32-12-14-37-15-13-32/h6-11,16-17H,5,12-15H2,1-4H3,(H,30,34)
InChIKeyLQPYRRVLQXHJGV-UHFFFAOYSA-N
MW549.65 g/mol
LogP3.99
Rot. Bonds7

About N-(4-ethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-(4-ethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 53134765) has the molecular formula C28H31N5O5S and a molecular weight of 549.65 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID53134765
Molecular FormulaC28H31N5O5S
Molecular Weight549.65 g/mol
Exact Mass549.20
IUPAC NameN-(4-ethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCOc1ccc(NC(=O)c2nn3c(C)cc(C)nc3c2-c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C28H31N5O5S/c1-5-38-23-10-8-22(9-11-23)30-28(34)26-25(27-29-19(3)16-20(4)33(27)31-26)21-7-6-18(2)24(17-21)39(35,36)32-12-14-37-15-13-32/h6-11,16-17H,5,12-15H2,1-4H3,(H,30,34)
InChIKeyLQPYRRVLQXHJGV-UHFFFAOYSA-N
XLogP3.99
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 53134765) is N-(4-ethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCOc1ccc(NC(=O)c2nn3c(C)cc(C)nc3c2-c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is LQPYRRVLQXHJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5S/c1-5-38-23-10-8-22(9-11-23)30-28(34)26-25(27-29-19(3)16-20(4)33(27)31-26)21-7-6-18(2)24(17-21)39(35,36)32-12-14-37-15-13-32/h6-11,16-17H,5,12-15H2,1-4H3,(H,30,34).
What are the key properties of N-(4-ethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-(4-ethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 53134765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).