3,5-dimethyl-4-[(3-methylthiophen-2-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole

C26H27N7OS — CID 3011490

IUPAC3,5-dimethyl-4-[(3-methylthiophen-2-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole
SMILESCc1ccsc1C(c1c(C)noc1C)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C26H27N7OS/c1-17-9-14-35-24(17)23(22-18(2)30-34-19(22)3)31-10-12-32(13-11-31)25-21-15-29-33(26(21)28-16-27-25)20-7-5-4-6-8-20/h4-9,14-16,23H,10-13H2,1-3H3
InChIKeyFWKSKOOTTWTYRF-UHFFFAOYSA-N
MW485.62 g/mol
LogP4.70
Rot. Bonds5

About 3,5-dimethyl-4-[(3-methylthiophen-2-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole

3,5-dimethyl-4-[(3-methylthiophen-2-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole (PubChem CID 3011490) has the molecular formula C26H27N7OS and a molecular weight of 485.62 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(3-methylthiophen-2-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[(3-methylthiophen-2-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole
PubChem CID3011490
Molecular FormulaC26H27N7OS
Molecular Weight485.62 g/mol
Exact Mass485.20
IUPAC Name3,5-dimethyl-4-[(3-methylthiophen-2-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole
SMILESCc1ccsc1C(c1c(C)noc1C)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C26H27N7OS/c1-17-9-14-35-24(17)23(22-18(2)30-34-19(22)3)31-10-12-32(13-11-31)25-21-15-29-33(26(21)28-16-27-25)20-7-5-4-6-8-20/h4-9,14-16,23H,10-13H2,1-3H3
InChIKeyFWKSKOOTTWTYRF-UHFFFAOYSA-N
XLogP4.70
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(3-methylthiophen-2-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[(3-methylthiophen-2-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole (CID 3011490) is 3,5-dimethyl-4-[(3-methylthiophen-2-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[(3-methylthiophen-2-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[(3-methylthiophen-2-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole is Cc1ccsc1C(c1c(C)noc1C)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1.
What is the InChIKey of 3,5-dimethyl-4-[(3-methylthiophen-2-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole?
The InChIKey is FWKSKOOTTWTYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7OS/c1-17-9-14-35-24(17)23(22-18(2)30-34-19(22)3)31-10-12-32(13-11-31)25-21-15-29-33(26(21)28-16-27-25)20-7-5-4-6-8-20/h4-9,14-16,23H,10-13H2,1-3H3.
What are the key properties of 3,5-dimethyl-4-[(3-methylthiophen-2-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole?
3,5-dimethyl-4-[(3-methylthiophen-2-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole has a molecular weight of 485.62 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(3-methylthiophen-2-yl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 3011490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).