1-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanone;1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C107H98FN25O12S3 — CID 157446803

IUPAC1-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanone;1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(=O)N1CCC(n2nc(-c3ccc(Oc4cccc(OCc5cncs5)c4)cc3)c3c(N)ncnc32)CC1.CC(=O)n1nc(-c2ccc(Oc3cccc(OCc4ccccc4)c3)cc2)c2c(N)ncnc21.Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncs4)c3)cc1)nn2C1CCOCC1.Nc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4cncs4)c3)cc1)nn2CCN1CCOCC1
InChIInChI=1S/C28H27N7O3S.C27H27N7O3S.C26H23FN6O3S.C26H21N5O3/c1-18(36)34-11-9-20(10-12-34)35-28-25(27(29)31-16-32-28)26(33-35)19-5-7-21(8-6-19)38-23-4-2-3-22(13-23)37-15-24-14-30-17-39-24;28-26-24-25(32-34(27(24)31-17-30-26)9-8-33-10-12-35-13-11-33)19-4-6-20(7-5-19)37-22-3-1-2-21(14-22)36-16-23-15-29-18-38-23;27-17-9-20(35-13-22-12-29-15-37-22)11-21(10-17)36-19-3-1-16(2-4-19)24-23-25(28)30-14-31-26(23)33(32-24)18-5-7-34-8-6-18;1-17(32)31-26-23(25(27)28-16-29-26)24(30-31)19-10-12-20(13-11-19)34-22-9-5-8-21(14-22)33-15-18-6-3-2-4-7-18/h2-8,13-14,16-17,20H,9-12,15H2,1H3,(H2,29,31,32);1-7,14-15,17-18H,8-13,16H2,(H2,28,30,31);1-4,9-12,14-15,18H,5-8,13H2,(H2,28,30,31);2-14,16H,15H2,1H3,(H2,27,28,29)
InChIKeyBSHYXKGSFVAEJH-UHFFFAOYSA-N
MW2041.32 g/mol
LogP19.82
Rot. Bonds29

About 1-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanone;1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanone;1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 157446803) has the molecular formula C107H98FN25O12S3 and a molecular weight of 2041.32 g/mol. Its IUPAC name is 1-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanone;1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanone;1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID157446803
Molecular FormulaC107H98FN25O12S3
Molecular Weight2041.32 g/mol
Exact Mass2039.70
IUPAC Name1-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanone;1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(=O)N1CCC(n2nc(-c3ccc(Oc4cccc(OCc5cncs5)c4)cc3)c3c(N)ncnc32)CC1.CC(=O)n1nc(-c2ccc(Oc3cccc(OCc4ccccc4)c3)cc2)c2c(N)ncnc21.Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncs4)c3)cc1)nn2C1CCOCC1.Nc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4cncs4)c3)cc1)nn2CCN1CCOCC1
InChIInChI=1S/C28H27N7O3S.C27H27N7O3S.C26H23FN6O3S.C26H21N5O3/c1-18(36)34-11-9-20(10-12-34)35-28-25(27(29)31-16-32-28)26(33-35)19-5-7-21(8-6-19)38-23-4-2-3-22(13-23)37-15-24-14-30-17-39-24;28-26-24-25(32-34(27(24)31-17-30-26)9-8-33-10-12-35-13-11-33)19-4-6-20(7-5-19)37-22-3-1-2-21(14-22)36-16-23-15-29-18-38-23;27-17-9-20(35-13-22-12-29-15-37-22)11-21(10-17)36-19-3-1-16(2-4-19)24-23-25(28)30-14-31-26(23)33(32-24)18-5-7-34-8-6-18;1-17(32)31-26-23(25(27)28-16-29-26)24(30-31)19-10-12-20(13-11-19)34-22-9-5-8-21(14-22)33-15-18-6-3-2-4-7-18/h2-8,13-14,16-17,20H,9-12,15H2,1H3,(H2,29,31,32);1-7,14-15,17-18H,8-13,16H2,(H2,28,30,31);1-4,9-12,14-15,18H,5-8,13H2,(H2,28,30,31);2-14,16H,15H2,1H3,(H2,27,28,29)
InChIKeyBSHYXKGSFVAEJH-UHFFFAOYSA-N
XLogP19.82
TPSA450.07 Ų
H-Bond Donors4
H-Bond Acceptors39
Rotatable Bonds29
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002041.32
LogP ≤ 519.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1039

Analyze 1-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanone;1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

3-[4-[3-Fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694334
3-[4-[3-Fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(3-morpholin-4-ylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694337
3-[4-[3-Fluoro-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenoxy]phenyl]-1-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694338
3-[4-[3-Fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 72695752
1-(3-Morpholin-4-ylpropyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 72694335
1-[(3R)-3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
CID 72695547
1-(2-Pyrrolidin-1-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 72695652
1-[2-(4-Methylpiperazin-1-yl)ethyl]-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 72695653
1-(2-Morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 72695750
1-[4-[4-Amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
CID 72695843
Tert-butyl 3-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 72695845
1-[3-[4-Amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
CID 123643573

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanone;1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanone;1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 157446803) is 1-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanone;1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanone;1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanone;1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(=O)N1CCC(n2nc(-c3ccc(Oc4cccc(OCc5cncs5)c4)cc3)c3c(N)ncnc32)CC1.CC(=O)n1nc(-c2ccc(Oc3cccc(OCc4ccccc4)c3)cc2)c2c(N)ncnc21.Nc1ncnc2c1c(-c1ccc(Oc3cc(F)cc(OCc4cncs4)c3)cc1)nn2C1CCOCC1.Nc1ncnc2c1c(-c1ccc(Oc3cccc(OCc4cncs4)c3)cc1)nn2CCN1CCOCC1.
What is the InChIKey of 1-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanone;1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BSHYXKGSFVAEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3S.C27H27N7O3S.C26H23FN6O3S.C26H21N5O3/c1-18(36)34-11-9-20(10-12-34)35-28-25(27(29)31-16-32-28)26(33-35)19-5-7-21(8-6-19)38-23-4-2-3-22(13-23)37-15-24-14-30-17-39-24;28-26-24-25(32-34(27(24)31-17-30-26)9-8-33-10-12-35-13-11-33)19-4-6-20(7-5-19)37-22-3-1-2-21(14-22)36-16-23-15-29-18-38-23;27-17-9-20(35-13-22-12-29-15-37-22)11-21(10-17)36-19-3-1-16(2-4-19)24-23-25(28)30-14-31-26(23)33(32-24)18-5-7-34-8-6-18;1-17(32)31-26-23(25(27)28-16-29-26)24(30-31)19-10-12-20(13-11-19)34-22-9-5-8-21(14-22)33-15-18-6-3-2-4-7-18/h2-8,13-14,16-17,20H,9-12,15H2,1H3,(H2,29,31,32);1-7,14-15,17-18H,8-13,16H2,(H2,28,30,31);1-4,9-12,14-15,18H,5-8,13H2,(H2,28,30,31);2-14,16H,15H2,1H3,(H2,27,28,29).
What are the key properties of 1-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanone;1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanone;1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2041.32 g/mol, XLogP of 19.82, 29 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethanone;1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;3-[4-[3-fluoro-5-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(2-morpholin-4-ylethyl)-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 157446803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).