1-(2-pyrrolidin-1-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C27H27N7O2S — CID 72695652

IUPAC1-(2-pyrrolidin-1-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4cncs4)c3)cc1)nn2CCN1CCCC1
InChIInChI=1S/C27H27N7O2S/c28-26-24-25(32-34(27(24)31-17-30-26)13-12-33-10-1-2-11-33)19-6-8-20(9-7-19)36-22-5-3-4-21(14-22)35-16-23-15-29-18-37-23/h3-9,14-15,17-18H,1-2,10-13,16H2,(H2,28,30,31)
InChIKeyGEHFMVGGFDWGEN-UHFFFAOYSA-N
MW513.63 g/mol
LogP5.00
Rot. Bonds9

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

1-(2-pyrrolidin-1-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72695652) has the molecular formula C27H27N7O2S and a molecular weight of 513.63 g/mol. Its IUPAC name is 1-(2-pyrrolidin-1-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-pyrrolidin-1-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72695652
Molecular FormulaC27H27N7O2S
Molecular Weight513.63 g/mol
Exact Mass513.19
IUPAC Name1-(2-pyrrolidin-1-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4cncs4)c3)cc1)nn2CCN1CCCC1
InChIInChI=1S/C27H27N7O2S/c28-26-24-25(32-34(27(24)31-17-30-26)13-12-33-10-1-2-11-33)19-6-8-20(9-7-19)36-22-5-3-4-21(14-22)35-16-23-15-29-18-37-23/h3-9,14-15,17-18H,1-2,10-13,16H2,(H2,28,30,31)
InChIKeyGEHFMVGGFDWGEN-UHFFFAOYSA-N
XLogP5.00
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrrolidin-1-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-pyrrolidin-1-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 72695652) is 1-(2-pyrrolidin-1-ylethyl)-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-pyrrolidin-1-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-pyrrolidin-1-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4cncs4)c3)cc1)nn2CCN1CCCC1.
What is the InChIKey of 1-(2-pyrrolidin-1-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GEHFMVGGFDWGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S/c28-26-24-25(32-34(27(24)31-17-30-26)13-12-33-10-1-2-11-33)19-6-8-20(9-7-19)36-22-5-3-4-21(14-22)35-16-23-15-29-18-37-23/h3-9,14-15,17-18H,1-2,10-13,16H2,(H2,28,30,31).
What are the key properties of 1-(2-pyrrolidin-1-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2-pyrrolidin-1-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 513.63 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrrolidin-1-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72695652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).