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

C27H27N7O3S — CID 72695750

IUPAC1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4cncs4)c3)cc1)nn2CCN1CCOCC1
InChIInChI=1S/C27H27N7O3S/c28-26-24-25(32-34(27(24)31-17-30-26)9-8-33-10-12-35-13-11-33)19-4-6-20(7-5-19)37-22-3-1-2-21(14-22)36-16-23-15-29-18-38-23/h1-7,14-15,17-18H,8-13,16H2,(H2,28,30,31)
InChIKeyNAMMXCJAZIPKBU-UHFFFAOYSA-N
MW529.63 g/mol
LogP4.24
Rot. Bonds9

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

1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72695750) has the molecular formula C27H27N7O3S and a molecular weight of 529.63 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72695750
Molecular FormulaC27H27N7O3S
Molecular Weight529.63 g/mol
Exact Mass529.19
IUPAC Name1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4cncs4)c3)cc1)nn2CCN1CCOCC1
InChIInChI=1S/C27H27N7O3S/c28-26-24-25(32-34(27(24)31-17-30-26)9-8-33-10-12-35-13-11-33)19-4-6-20(7-5-19)37-22-3-1-2-21(14-22)36-16-23-15-29-18-38-23/h1-7,14-15,17-18H,8-13,16H2,(H2,28,30,31)
InChIKeyNAMMXCJAZIPKBU-UHFFFAOYSA-N
XLogP4.24
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 72695750) is 1-(2-morpholin-4-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-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2-morpholin-4-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)nn2CCN1CCOCC1.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NAMMXCJAZIPKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3S/c28-26-24-25(32-34(27(24)31-17-30-26)9-8-33-10-12-35-13-11-33)19-4-6-20(7-5-19)37-22-3-1-2-21(14-22)36-16-23-15-29-18-38-23/h1-7,14-15,17-18H,8-13,16H2,(H2,28,30,31).
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 529.63 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72695750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).