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

C28H27N7O2S — CID 123592056

IUPAC4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)NCc2cccs2)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C28H27N7O2S/c1-37-25-10-9-20(28(36)29-17-22-8-5-15-38-22)16-24(25)33-11-13-34(14-12-33)26-23-18-32-35(27(23)31-19-30-26)21-6-3-2-4-7-21/h2-10,15-16,18-19H,11-14,17H2,1H3,(H,29,36)
InChIKeyVPDZUKNNAKRUKK-UHFFFAOYSA-N
MW525.64 g/mol
LogP4.14
Rot. Bonds7

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

4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 123592056) has the molecular formula C28H27N7O2S and a molecular weight of 525.64 g/mol. Its IUPAC name is 4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)benzamide
PubChem CID123592056
Molecular FormulaC28H27N7O2S
Molecular Weight525.64 g/mol
Exact Mass525.19
IUPAC Name4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)NCc2cccs2)cc1N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C28H27N7O2S/c1-37-25-10-9-20(28(36)29-17-22-8-5-15-38-22)16-24(25)33-11-13-34(14-12-33)26-23-18-32-35(27(23)31-19-30-26)21-6-3-2-4-7-21/h2-10,15-16,18-19H,11-14,17H2,1H3,(H,29,36)
InChIKeyVPDZUKNNAKRUKK-UHFFFAOYSA-N
XLogP4.14
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 54.14
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
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
US10100058, Example 210
CID 134539747

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-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)benzamide (CID 123592056) is 4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)benzamide is COc1ccc(C(=O)NCc2cccs2)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-(thiophen-2-ylmethyl)benzamide?
The InChIKey is VPDZUKNNAKRUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2S/c1-37-25-10-9-20(28(36)29-17-22-8-5-15-38-22)16-24(25)33-11-13-34(14-12-33)26-23-18-32-35(27(23)31-19-30-26)21-6-3-2-4-7-21/h2-10,15-16,18-19H,11-14,17H2,1H3,(H,29,36).
What are the key properties of 4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)benzamide?
4-methoxy-3-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 525.64 g/mol, XLogP of 4.14, 7 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-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 123592056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).