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

C30H31FN6O3S — CID 118217332

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

3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118217332) has the molecular formula C30H31FN6O3S and a molecular weight of 574.68 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 118217332
• Molecular Formula: C30H31FN6O3S
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.22
• IUPAC Name: 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CCCN5CCOCC5)c5ncnc(N)c45)cc3)c2)s1
• InChI: InChI=1S/C30H31FN6O3S/c1-20-3-8-26(41-20)18-39-24-15-22(31)16-25(17-24)40-23-6-4-21(5-7-23)28-27-29(32)33-19-34-30(27)37(35-28)10-2-9-36-11-13-38-14-12-36/h3-8,15-17,19H,2,9-14,18H2,1H3,(H2,32,33,34)
• InChIKey: CYNZCNIMLDMHHP-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 118217332) is 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)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-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(COc2cc(F)cc(Oc3ccc(-c4nn(CCCN5CCOCC5)c5ncnc(N)c45)cc3)c2)s1.

What is the InChIKey of 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is CYNZCNIMLDMHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3S/c1-20-3-8-26(41-20)18-39-24-15-22(31)16-25(17-24)40-23-6-4-21(5-7-23)28-27-29(32)33-19-34-30(27)37(35-28)10-2-9-36-11-13-38-14-12-36/h3-8,15-17,19H,2,9-14,18H2,1H3,(H2,32,33,34).

What are the key properties of 3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine?

3-[4-[3-fluoro-5-[(5-methylthiophen-2-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 574.68 g/mol, XLogP of 5.68, 10 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-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118217332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).