3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C29H33N5O4S — CID 98245781

IUPAC3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2c(C(=O)N[C@@H](C)c3ccccc3)nn3c(C)cc(C)nc23)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C29H33N5O4S/c1-19-17-20(2)34-28(30-19)26(27(32-34)29(35)31-21(3)22-11-7-5-8-12-22)23-13-14-24(38-4)25(18-23)39(36,37)33-15-9-6-10-16-33/h5,7-8,11-14,17-18,21H,6,9-10,15-16H2,1-4H3,(H,31,35)/t21-/m0/s1
InChIKeyAEPTYGJECLANMD-NRFANRHFSA-N
MW547.68 g/mol
LogP4.69
Rot. Bonds7

About 3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 98245781) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID98245781
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC Name3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2c(C(=O)N[C@@H](C)c3ccccc3)nn3c(C)cc(C)nc23)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C29H33N5O4S/c1-19-17-20(2)34-28(30-19)26(27(32-34)29(35)31-21(3)22-11-7-5-8-12-22)23-13-14-24(38-4)25(18-23)39(36,37)33-15-9-6-10-16-33/h5,7-8,11-14,17-18,21H,6,9-10,15-16H2,1-4H3,(H,31,35)/t21-/m0/s1
InChIKeyAEPTYGJECLANMD-NRFANRHFSA-N
XLogP4.69
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134650
N-(2-methoxyphenyl)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134649
3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-propylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134613
N-(3-ethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134684
N-(3-ethylphenyl)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 46395939
3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134680
[3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-morpholin-4-ylmethanone
CID 53134620
N-(3,5-dimethoxyphenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134702
N-(3-ethylphenyl)-5,7-dimethyl-3-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134745
N-(4-chlorophenyl)-5,7-dimethyl-3-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134699
N-cyclopentyl-3-[3-(diethylsulfamoyl)-4-methoxyphenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134790
3-[3-(diethylsulfamoyl)-4-methoxyphenyl]-N-(2,6-dimethylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 53134792

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 98245781) is 3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2c(C(=O)N[C@@H](C)c3ccccc3)nn3c(C)cc(C)nc23)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is AEPTYGJECLANMD-NRFANRHFSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-19-17-20(2)34-28(30-19)26(27(32-34)29(35)31-21(3)22-11-7-5-8-12-22)23-13-14-24(38-4)25(18-23)39(36,37)33-15-9-6-10-16-33/h5,7-8,11-14,17-18,21H,6,9-10,15-16H2,1-4H3,(H,31,35)/t21-/m0/s1.
What are the key properties of 3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 547.68 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5,7-dimethyl-N-[(1S)-1-phenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 98245781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).