1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C28H30N8O2S — CID 72695653

IUPAC1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(CCn2nc(-c3ccc(Oc4cccc(OCc5cncs5)c4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C28H30N8O2S/c1-34-9-11-35(12-10-34)13-14-36-28-25(27(29)31-18-32-28)26(33-36)20-5-7-21(8-6-20)38-23-4-2-3-22(15-23)37-17-24-16-30-19-39-24/h2-8,15-16,18-19H,9-14,17H2,1H3,(H2,29,31,32)
InChIKeyGUQMKZKFTILLMD-UHFFFAOYSA-N
MW542.67 g/mol
LogP4.15
Rot. Bonds9

About 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72695653) has the molecular formula C28H30N8O2S and a molecular weight of 542.67 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72695653
Molecular FormulaC28H30N8O2S
Molecular Weight542.67 g/mol
Exact Mass542.22
IUPAC Name1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(CCn2nc(-c3ccc(Oc4cccc(OCc5cncs5)c4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C28H30N8O2S/c1-34-9-11-35(12-10-34)13-14-36-28-25(27(29)31-18-32-28)26(33-36)20-5-7-21(8-6-20)38-23-4-2-3-22(15-23)37-17-24-16-30-19-39-24/h2-8,15-16,18-19H,9-14,17H2,1H3,(H2,29,31,32)
InChIKeyGUQMKZKFTILLMD-UHFFFAOYSA-N
XLogP4.15
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 72695653) is 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCN(CCn2nc(-c3ccc(Oc4cccc(OCc5cncs5)c4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GUQMKZKFTILLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2S/c1-34-9-11-35(12-10-34)13-14-36-28-25(27(29)31-18-32-28)26(33-36)20-5-7-21(8-6-20)38-23-4-2-3-22(15-23)37-17-24-16-30-19-39-24/h2-8,15-16,18-19H,9-14,17H2,1H3,(H2,29,31,32).
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 542.67 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)ethyl]-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72695653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).