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

C28H29N7O3S — CID 72694335

IUPAC1-(3-morpholin-4-ylpropyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4cncs4)c3)cc1)nn2CCCN1CCOCC1
InChIInChI=1S/C28H29N7O3S/c29-27-25-26(33-35(28(25)32-18-31-27)10-2-9-34-11-13-36-14-12-34)20-5-7-21(8-6-20)38-23-4-1-3-22(15-23)37-17-24-16-30-19-39-24/h1,3-8,15-16,18-19H,2,9-14,17H2,(H2,29,31,32)
InChIKeyAISREUYILLMZOO-UHFFFAOYSA-N
MW543.65 g/mol
LogP4.63
Rot. Bonds10

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

1-(3-morpholin-4-ylpropyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 72694335) has the molecular formula C28H29N7O3S and a molecular weight of 543.65 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID72694335
Molecular FormulaC28H29N7O3S
Molecular Weight543.65 g/mol
Exact Mass543.21
IUPAC Name1-(3-morpholin-4-ylpropyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4cncs4)c3)cc1)nn2CCCN1CCOCC1
InChIInChI=1S/C28H29N7O3S/c29-27-25-26(33-35(28(25)32-18-31-27)10-2-9-34-11-13-36-14-12-34)20-5-7-21(8-6-20)38-23-4-1-3-22(15-23)37-17-24-16-30-19-39-24/h1,3-8,15-16,18-19H,2,9-14,17H2,(H2,29,31,32)
InChIKeyAISREUYILLMZOO-UHFFFAOYSA-N
XLogP4.63
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 72694335) is 1-(3-morpholin-4-ylpropyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4cncs4)c3)cc1)nn2CCCN1CCOCC1.
What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is AISREUYILLMZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3S/c29-27-25-26(33-35(28(25)32-18-31-27)10-2-9-34-11-13-36-14-12-34)20-5-7-21(8-6-20)38-23-4-1-3-22(15-23)37-17-24-16-30-19-39-24/h1,3-8,15-16,18-19H,2,9-14,17H2,(H2,29,31,32).
What are the key properties of 1-(3-morpholin-4-ylpropyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-(3-morpholin-4-ylpropyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 543.65 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 72694335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).