3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine

C29H29FN6O3S — CID 118217340

IUPAC3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CCN5CCOCC5)c5ncnc(N)c45)cc3)c2)s1
InChIInChI=1S/C29H29FN6O3S/c1-19-2-7-25(40-19)17-38-23-14-21(30)15-24(16-23)39-22-5-3-20(4-6-22)27-26-28(31)32-18-33-29(26)36(34-27)9-8-35-10-12-37-13-11-35/h2-7,14-16,18H,8-13,17H2,1H3,(H2,31,32,33)
InChIKeyMJEJLWPPNMQZBE-UHFFFAOYSA-N
MW560.66 g/mol
LogP5.29
Rot. Bonds9

About 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118217340) has the molecular formula C29H29FN6O3S and a molecular weight of 560.66 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118217340
Molecular FormulaC29H29FN6O3S
Molecular Weight560.66 g/mol
Exact Mass560.20
IUPAC Name3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CCN5CCOCC5)c5ncnc(N)c45)cc3)c2)s1
InChIInChI=1S/C29H29FN6O3S/c1-19-2-7-25(40-19)17-38-23-14-21(30)15-24(16-23)39-22-5-3-20(4-6-22)27-26-28(31)32-18-33-29(26)36(34-27)9-8-35-10-12-37-13-11-35/h2-7,14-16,18H,8-13,17H2,1H3,(H2,31,32,33)
InChIKeyMJEJLWPPNMQZBE-UHFFFAOYSA-N
XLogP5.29
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118217340) is 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CCN5CCOCC5)c5ncnc(N)c45)cc3)c2)s1.
What is the InChIKey of 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MJEJLWPPNMQZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3S/c1-19-2-7-25(40-19)17-38-23-14-21(30)15-24(16-23)39-22-5-3-20(4-6-22)27-26-28(31)32-18-33-29(26)36(34-27)9-8-35-10-12-37-13-11-35/h2-7,14-16,18H,8-13,17H2,1H3,(H2,31,32,33).
What are the key properties of 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 560.66 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118217340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).