1-cyclopentyl-3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-piperidin-3-yl-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C79H75FN20O7S2 — CID 160776672

About 1-cyclopentyl-3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-piperidin-3-yl-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-cyclopentyl-3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-piperidin-3-yl-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 160776672) has the molecular formula C79H75FN20O7S2 and a molecular weight of 1499.73 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-piperidin-3-yl-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-piperidin-3-yl-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 160776672
• Molecular Formula: C79H75FN20O7S2
• Molecular Weight: 1499.73 g/mol
• Exact Mass: 1498.56
• IUPAC Name: 1-cyclopentyl-3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-piperidin-3-yl-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cn1cncc1COc1cccc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncs4)c3)cc1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4cncs4)c3)cc1)nn2C1CCCNC1
• InChI: InChI=1S/C27H27N7O3.C26H23FN6O2S.C26H25N7O2S/c1-33-17-29-14-20(33)15-36-22-3-2-4-23(13-22)37-21-7-5-18(6-8-21)25-24-26(28)30-16-31-27(24)34(32-25)19-9-11-35-12-10-19;27-17-9-20(34-13-22-12-29-15-36-22)11-21(10-17)35-19-7-5-16(6-8-19)24-23-25(28)30-14-31-26(23)33(32-24)18-3-1-2-4-18;27-25-23-24(32-33(26(23)31-15-30-25)18-3-2-10-28-12-18)17-6-8-19(9-7-17)35-21-5-1-4-20(11-21)34-14-22-13-29-16-36-22/h2-8,13-14,16-17,19H,9-12,15H2,1H3,(H2,28,30,31);5-12,14-15,18H,1-4,13H2,(H2,28,30,31);1,4-9,11,13,15-16,18,28H,2-3,10,12,14H2,(H2,27,30,31)
• InChIKey: SAAMTNBTANMRFN-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 329.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1499.73
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-piperidin-3-yl-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-cyclopentyl-3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-piperidin-3-yl-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 160776672) is 1-cyclopentyl-3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-piperidin-3-yl-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-cyclopentyl-3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-piperidin-3-yl-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-cyclopentyl-3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-piperidin-3-yl-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cn1cncc1COc1cccc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncs4)c3)cc1)nn2C1CCCC1.Nc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4cncs4)c3)cc1)nn2C1CCCNC1.

What is the InChIKey of 1-cyclopentyl-3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-piperidin-3-yl-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is SAAMTNBTANMRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3.C26H23FN6O2S.C26H25N7O2S/c1-33-17-29-14-20(33)15-36-22-3-2-4-23(13-22)37-21-7-5-18(6-8-21)25-24-26(28)30-16-31-27(24)34(32-25)19-9-11-35-12-10-19;27-17-9-20(34-13-22-12-29-15-36-22)11-21(10-17)35-19-7-5-16(6-8-19)24-23-25(28)30-14-31-26(23)33(32-24)18-3-1-2-4-18;27-25-23-24(32-33(26(23)31-15-30-25)18-3-2-10-28-12-18)17-6-8-19(9-7-17)35-21-5-1-4-20(11-21)34-14-22-13-29-16-36-22/h2-8,13-14,16-17,19H,9-12,15H2,1H3,(H2,28,30,31);5-12,14-15,18H,1-4,13H2,(H2,28,30,31);1,4-9,11,13,15-16,18,28H,2-3,10,12,14H2,(H2,27,30,31).

What are the key properties of 1-cyclopentyl-3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-piperidin-3-yl-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

1-cyclopentyl-3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-piperidin-3-yl-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1499.73 g/mol, XLogP of 15.52, 21 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(3-methylimidazol-4-yl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-piperidin-3-yl-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 160776672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).