1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;methane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C80H90N18O9 — CID 158118232

IUPAC1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;methane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C27H30N6O3.C25H24N6O2.C17H13N5O.C10H19NO3.CH4/c1-27(2,3)36-26(34)32-15-7-8-19(16-32)33-25-22(24(28)29-17-30-25)23(31-33)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20;1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;/h4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30);2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28);1-10H,(H3,18,19,20,21,22);8,12H,4-7H2,1-3H3;1H4
InChIKeyFRGZXYAQYZBONF-UHFFFAOYSA-N
MW1447.72 g/mol
LogP15.07
Rot. Bonds12

About 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;methane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;methane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158118232) has the molecular formula C80H90N18O9 and a molecular weight of 1447.72 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;methane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;methane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID158118232
Molecular FormulaC80H90N18O9
Molecular Weight1447.72 g/mol
Exact Mass1446.71
IUPAC Name1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;methane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C27H30N6O3.C25H24N6O2.C17H13N5O.C10H19NO3.CH4/c1-27(2,3)36-26(34)32-15-7-8-19(16-32)33-25-22(24(28)29-17-30-25)23(31-33)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20;1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;/h4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30);2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28);1-10H,(H3,18,19,20,21,22);8,12H,4-7H2,1-3H3;1H4
InChIKeyFRGZXYAQYZBONF-UHFFFAOYSA-N
XLogP15.07
TPSA347.03 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001447.72
LogP ≤ 515.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;methane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 66687479
(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile
CID 89994832
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 25095802
(E)-1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 25096321
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-en-1-one
CID 25096323
butyl 4-[(E)-5-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate
CID 90003424
(Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile
CID 90003463
(Z)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile
CID 90003726
(Z)-2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile
CID 117729225
2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile
CID 117729226
(R)-2-(3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile
CID 123595811
2-[3-[4-Amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(4-hydroxypiperidin-1-yl)-4-methylpent-2-enenitrile
CID 140664838

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;methane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;methane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 158118232) is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;methane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;methane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;methane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is C.C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCCC(O)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;methane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FRGZXYAQYZBONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3.C25H24N6O2.C17H13N5O.C10H19NO3.CH4/c1-27(2,3)36-26(34)32-15-7-8-19(16-32)33-25-22(24(28)29-17-30-25)23(31-33)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20;1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19;18-16-14-15(21-22-17(14)20-10-19-16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;/h4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30);2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28);1-10H,(H3,18,19,20,21,22);8,12H,4-7H2,1-3H3;1H4.
What are the key properties of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;methane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;methane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1447.72 g/mol, XLogP of 15.07, 12 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-hydroxypiperidine-1-carboxylate;methane;3-(4-phenoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158118232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).