6-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine

C27H27N7OS — CID 42668390

IUPAC6-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1cccc(N2CCN(c3nc(-c4cccs4)c4c(N)n(-c5cccc(C)c5)nc4n3)CC2)c1
InChIInChI=1S/C27H27N7OS/c1-18-6-3-8-20(16-18)34-25(28)23-24(22-10-5-15-36-22)29-27(30-26(23)31-34)33-13-11-32(12-14-33)19-7-4-9-21(17-19)35-2/h3-10,15-17H,11-14,28H2,1-2H3
InChIKeyJBZCTVMXFMMJSL-UHFFFAOYSA-N
MW497.63 g/mol
LogP4.77
Rot. Bonds5

About 6-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine

6-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42668390) has the molecular formula C27H27N7OS and a molecular weight of 497.63 g/mol. Its IUPAC name is 6-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name6-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID42668390
Molecular FormulaC27H27N7OS
Molecular Weight497.63 g/mol
Exact Mass497.20
IUPAC Name6-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine
SMILESCOc1cccc(N2CCN(c3nc(-c4cccs4)c4c(N)n(-c5cccc(C)c5)nc4n3)CC2)c1
InChIInChI=1S/C27H27N7OS/c1-18-6-3-8-20(16-18)34-25(28)23-24(22-10-5-15-36-22)29-27(30-26(23)31-34)33-13-11-32(12-14-33)19-7-4-9-21(17-19)35-2/h3-10,15-17H,11-14,28H2,1-2H3
InChIKeyJBZCTVMXFMMJSL-UHFFFAOYSA-N
XLogP4.77
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 6-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine (CID 42668390) is 6-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 6-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 6-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine is COc1cccc(N2CCN(c3nc(-c4cccs4)c4c(N)n(-c5cccc(C)c5)nc4n3)CC2)c1.
What is the InChIKey of 6-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is JBZCTVMXFMMJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7OS/c1-18-6-3-8-20(16-18)34-25(28)23-24(22-10-5-15-36-22)29-27(30-26(23)31-34)33-13-11-32(12-14-33)19-7-4-9-21(17-19)35-2/h3-10,15-17H,11-14,28H2,1-2H3.
What are the key properties of 6-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine?
6-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 497.63 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42668390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).