1-cyclopentyl-3-[4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-(dimethylamino)ethyl]-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-isocyanophenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C113H107N23O10S2 — CID 158329020

About 1-cyclopentyl-3-[4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-(dimethylamino)ethyl]-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-isocyanophenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-cyclopentyl-3-[4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-(dimethylamino)ethyl]-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-isocyanophenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158329020) has the molecular formula C113H107N23O10S2 and a molecular weight of 2011.38 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-(dimethylamino)ethyl]-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-isocyanophenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-(dimethylamino)ethyl]-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-isocyanophenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 158329020
• Molecular Formula: C113H107N23O10S2
• Molecular Weight: 2011.38 g/mol
• Exact Mass: 2009.80
• IUPAC Name: 1-cyclopentyl-3-[4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-(dimethylamino)ethyl]-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-isocyanophenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CN(C)CCn1nc(-c2ccc(Oc3cccc(OCc4cccs4)c3)cc2)c2c(N)ncnc21.Cc1ccccc1OCc1cccc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.Cc1ncc(COc2cccc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)s1.[C-]#[N+]c1ccccc1COc1cccc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1
• InChI: InChI=1S/C30H26N6O3.C30H29N5O3.C27H26N6O2S.C26H26N6O2S/c1-32-26-8-3-2-5-21(26)18-38-24-6-4-7-25(17-24)39-23-11-9-20(10-12-23)28-27-29(31)33-19-34-30(27)36(35-28)22-13-15-37-16-14-22;1-20-5-2-3-8-26(20)37-18-21-6-4-7-25(17-21)38-24-11-9-22(10-12-24)28-27-29(31)32-19-33-30(27)35(34-28)23-13-15-36-16-14-23;1-17-29-14-23(36-17)15-34-21-7-4-8-22(13-21)35-20-11-9-18(10-12-20)25-24-26(28)30-16-31-27(24)33(32-25)19-5-2-3-6-19;1-31(2)12-13-32-26-23(25(27)28-17-29-26)24(30-32)18-8-10-19(11-9-18)34-21-6-3-5-20(15-21)33-16-22-7-4-14-35-22/h2-12,17,19,22H,13-16,18H2,(H2,31,33,34);2-12,17,19,23H,13-16,18H2,1H3,(H2,31,32,33);4,7-14,16,19H,2-3,5-6,15H2,1H3,(H2,28,30,31);3-11,14-15,17H,12-13,16H2,1-2H3,(H2,27,28,29)
• InChIKey: GPTWTGSQNBJJEC-UHFFFAOYSA-N
• XLogP: 23.85
• TPSA: 391.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2011.38
LogP ≤ 5	23.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-(dimethylamino)ethyl]-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-isocyanophenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-cyclopentyl-3-[4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-(dimethylamino)ethyl]-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-isocyanophenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 158329020) is 1-cyclopentyl-3-[4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-(dimethylamino)ethyl]-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-isocyanophenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-cyclopentyl-3-[4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-(dimethylamino)ethyl]-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-isocyanophenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-cyclopentyl-3-[4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-(dimethylamino)ethyl]-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-isocyanophenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CN(C)CCn1nc(-c2ccc(Oc3cccc(OCc4cccs4)c3)cc2)c2c(N)ncnc21.Cc1ccccc1OCc1cccc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.Cc1ncc(COc2cccc(Oc3ccc(-c4nn(C5CCCC5)c5ncnc(N)c45)cc3)c2)s1.[C-]#[N+]c1ccccc1COc1cccc(Oc2ccc(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2)c1.

What is the InChIKey of 1-cyclopentyl-3-[4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-(dimethylamino)ethyl]-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-isocyanophenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is GPTWTGSQNBJJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3.C30H29N5O3.C27H26N6O2S.C26H26N6O2S/c1-32-26-8-3-2-5-21(26)18-38-24-6-4-7-25(17-24)39-23-11-9-20(10-12-23)28-27-29(31)33-19-34-30(27)36(35-28)22-13-15-37-16-14-22;1-20-5-2-3-8-26(20)37-18-21-6-4-7-25(17-21)38-24-11-9-22(10-12-24)28-27-29(31)32-19-33-30(27)35(34-28)23-13-15-36-16-14-23;1-17-29-14-23(36-17)15-34-21-7-4-8-22(13-21)35-20-11-9-18(10-12-20)25-24-26(28)30-16-31-27(24)33(32-25)19-5-2-3-6-19;1-31(2)12-13-32-26-23(25(27)28-17-29-26)24(30-32)18-8-10-19(11-9-18)34-21-6-3-5-20(15-21)33-16-22-7-4-14-35-22/h2-12,17,19,22H,13-16,18H2,(H2,31,33,34);2-12,17,19,23H,13-16,18H2,1H3,(H2,31,32,33);4,7-14,16,19H,2-3,5-6,15H2,1H3,(H2,28,30,31);3-11,14-15,17H,12-13,16H2,1-2H3,(H2,27,28,29).

What are the key properties of 1-cyclopentyl-3-[4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-(dimethylamino)ethyl]-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-isocyanophenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

1-cyclopentyl-3-[4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-(dimethylamino)ethyl]-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-isocyanophenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2011.38 g/mol, XLogP of 23.85, 30 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[4-[3-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-(dimethylamino)ethyl]-3-[4-[3-(thiophen-2-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-isocyanophenyl)methoxy]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-[4-[3-[(2-methylphenoxy)methyl]phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158329020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).