cis-(1S,3R)-3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol

C23H22FN5O3 — CID 154638056

About cis-(1S,3R)-3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol

cis-(1S,3R)-3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol (PubChem CID 154638056) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is cis-(1S,3R)-3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol
• PubChem CID: 154638056
• Molecular Formula: C23H22FN5O3
• Molecular Weight: 435.46 g/mol
• Exact Mass: 435.17
• IUPAC Name: cis-(1S,3R)-3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol
• SMILES: COc1cccc(Oc2ccc(-c3nn([C@@H]4CC[C@H](O)C4)c4ncnc(N)c34)cc2)c1F
• InChI: InChI=1S/C23H22FN5O3/c1-31-17-3-2-4-18(20(17)24)32-16-9-5-13(6-10-16)21-19-22(25)26-12-27-23(19)29(28-21)14-7-8-15(30)11-14/h2-6,9-10,12,14-15,30H,7-8,11H2,1H3,(H2,25,26,27)/t14-,15+/m1/s1
• InChIKey: FUTHSZIODUGTCG-CABCVRRESA-N
• XLogP: 4.10
• TPSA: 108.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.46
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol?

The IUPAC name of cis-(1S,3R)-3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol (CID 154638056) is cis-(1S,3R)-3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol.

What is the SMILES notation for cis-(1S,3R)-3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol?

The canonical SMILES for cis-(1S,3R)-3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol is COc1cccc(Oc2ccc(-c3nn([C@@H]4CC[C@H](O)C4)c4ncnc(N)c34)cc2)c1F.

What is the InChIKey of cis-(1S,3R)-3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol?

The InChIKey is FUTHSZIODUGTCG-CABCVRRESA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-31-17-3-2-4-18(20(17)24)32-16-9-5-13(6-10-16)21-19-22(25)26-12-27-23(19)29(28-21)14-7-8-15(30)11-14/h2-6,9-10,12,14-15,30H,7-8,11H2,1H3,(H2,25,26,27)/t14-,15+/m1/s1.

What are the key properties of cis-(1S,3R)-3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol?

cis-(1S,3R)-3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol has a molecular weight of 435.46 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentan-1-ol is sourced from PubChem (CID 154638056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).