4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)benzamide

C29H29N7O2S — CID 123307562

IUPAC4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)benzamide
SMILESCOc1ccc(C(=O)NCCc2cccs2)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C29H29N7O2S/c1-38-26-10-9-21(29(37)30-12-11-23-8-5-17-39-23)18-25(26)34-13-15-35(16-14-34)27-24-19-33-36(28(24)32-20-31-27)22-6-3-2-4-7-22/h2-10,17-20H,11-16H2,1H3,(H,30,37)
InChIKeyXFDYAEFWJSLKEK-UHFFFAOYSA-N
MW539.67 g/mol
LogP4.18
Rot. Bonds8

About 4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)benzamide

4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)benzamide (PubChem CID 123307562) has the molecular formula C29H29N7O2S and a molecular weight of 539.67 g/mol. Its IUPAC name is 4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)benzamide
PubChem CID123307562
Molecular FormulaC29H29N7O2S
Molecular Weight539.67 g/mol
Exact Mass539.21
IUPAC Name4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)benzamide
SMILESCOc1ccc(C(=O)NCCc2cccs2)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C29H29N7O2S/c1-38-26-10-9-21(29(37)30-12-11-23-8-5-17-39-23)18-25(26)34-13-15-35(16-14-34)27-24-19-33-36(28(24)32-20-31-27)22-6-3-2-4-7-22/h2-10,17-20H,11-16H2,1H3,(H,30,37)
InChIKeyXFDYAEFWJSLKEK-UHFFFAOYSA-N
XLogP4.18
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.67
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 24759534
US10100058, Example 348
CID 134539892
4-methoxy-N-(2-phenyl-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidin-7-yl)benzamide
CID 127036560
N-(5-(imidazo[1,2-a]pyrimidin-2-yl)-2-methoxyphenyl)thiophene-2-carboxamide
CID 7080293
4-Methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]benzamide
CID 72550310
4-[[(4R)-4-ethyl-5-(thiophen-3-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775106
4-[[(4R)-4-ethyl-5-(thiophen-2-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775108
4-[[(4R)-4-ethyl-1-methyl-5-(thiophen-2-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 162655000
N-(furan-2-ylmethyl)-3-methyl-1-pyridin-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 3435520
[4-[2-(4-Methoxyphenyl)-5-phenyl-7-pyrazolo[1,5-a]pyrimidinyl]-1-piperazinyl]-(3-thiophenyl)methanone
CID 44607591
4-[[(4R)-4-ethyl-1-methyl-5-(thiophen-3-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 162655127
N-[2-methoxy-5-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-methylbutanamide
CID 44590640

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)benzamide?
The IUPAC name of 4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)benzamide (CID 123307562) is 4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)benzamide.
What is the SMILES notation for 4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)benzamide?
The canonical SMILES for 4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)benzamide is COc1ccc(C(=O)NCCc2cccs2)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.
What is the InChIKey of 4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)benzamide?
The InChIKey is XFDYAEFWJSLKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2S/c1-38-26-10-9-21(29(37)30-12-11-23-8-5-17-39-23)18-25(26)34-13-15-35(16-14-34)27-24-19-33-36(28(24)32-20-31-27)22-6-3-2-4-7-22/h2-10,17-20H,11-16H2,1H3,(H,30,37).
What are the key properties of 4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)benzamide?
4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)benzamide has a molecular weight of 539.67 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)benzamide is sourced from PubChem (CID 123307562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).