tris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine

C231H250N50O20 — CID 165104877

IUPACtris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine
SMILESCC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NCc4ccccc4)ncnc32)C1.COc1ccc(CN)cc1.COc1ccc(CNc2ncnc3c2c(-c2ccc(Oc4ccccc4)cc2)nn3C2CCCN(C(=O)OC(C)(C)C)C2)cc1.NCc1ccccc1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCNC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCNC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCNC1
InChIInChI=1S/C35H38N6O4.C34H36N6O3.3C27H30N6O3.3C22H22N6O.C8H11NO.C7H9N/c1-35(2,3)45-34(42)40-20-8-9-26(22-40)41-33-30(32(37-23-38-33)36-21-24-12-16-27(43-4)17-13-24)31(39-41)25-14-18-29(19-15-25)44-28-10-6-5-7-11-28;1-34(2,3)43-33(41)39-20-10-13-26(22-39)40-32-29(31(36-23-37-32)35-21-24-11-6-4-7-12-24)30(38-40)25-16-18-28(19-17-25)42-27-14-8-5-9-15-27;3*1-27(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;3*23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16;1-10-8-4-2-7(6-9)3-5-8;8-6-7-4-2-1-3-5-7/h5-7,10-19,23,26H,8-9,20-22H2,1-4H3,(H,36,37,38);4-9,11-12,14-19,23,26H,10,13,20-22H2,1-3H3,(H,35,36,37);3*4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30);3*1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);2-5H,6,9H2,1H3;1-5H,6,8H2
InChIKeyYYMNTFWPPNDXED-UHFFFAOYSA-N
MW4046.87 g/mol
LogP44.94
Rot. Bonds42

About tris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine

tris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine (PubChem CID 165104877) has the molecular formula C231H250N50O20 and a molecular weight of 4046.87 g/mol. Its IUPAC name is tris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine.

Molecular Properties

Compound Nametris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine
PubChem CID165104877
Molecular FormulaC231H250N50O20
Molecular Weight4046.87 g/mol
Exact Mass4044.01
IUPAC Nametris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine
SMILESCC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NCc4ccccc4)ncnc32)C1.COc1ccc(CN)cc1.COc1ccc(CNc2ncnc3c2c(-c2ccc(Oc4ccccc4)cc2)nn3C2CCCN(C(=O)OC(C)(C)C)C2)cc1.NCc1ccccc1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCNC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCNC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCNC1
InChIInChI=1S/C35H38N6O4.C34H36N6O3.3C27H30N6O3.3C22H22N6O.C8H11NO.C7H9N/c1-35(2,3)45-34(42)40-20-8-9-26(22-40)41-33-30(32(37-23-38-33)36-21-24-12-16-27(43-4)17-13-24)31(39-41)25-14-18-29(19-15-25)44-28-10-6-5-7-11-28;1-34(2,3)43-33(41)39-20-10-13-26(22-39)40-32-29(31(36-23-37-32)35-21-24-11-6-4-7-12-24)30(38-40)25-16-18-28(19-17-25)42-27-14-8-5-9-15-27;3*1-27(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;3*23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16;1-10-8-4-2-7(6-9)3-5-8;8-6-7-4-2-1-3-5-7/h5-7,10-19,23,26H,8-9,20-22H2,1-4H3,(H,36,37,38);4-9,11-12,14-19,23,26H,10,13,20-22H2,1-3H3,(H,35,36,37);3*4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30);3*1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);2-5H,6,9H2,1H3;1-5H,6,8H2
InChIKeyYYMNTFWPPNDXED-UHFFFAOYSA-N
XLogP44.94
TPSA857.11 Ų
H-Bond Donors13
H-Bond Acceptors65
Rotatable Bonds42
Heavy Atoms301
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004046.87
LogP ≤ 544.94
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1065

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine?
The IUPAC name of tris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine (CID 165104877) is tris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine.
What is the SMILES notation for tris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine?
The canonical SMILES for tris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine is CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NCc4ccccc4)ncnc32)C1.COc1ccc(CN)cc1.COc1ccc(CNc2ncnc3c2c(-c2ccc(Oc4ccccc4)cc2)nn3C2CCCN(C(=O)OC(C)(C)C)C2)cc1.NCc1ccccc1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCNC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCNC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCNC1.
What is the InChIKey of tris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine?
The InChIKey is YYMNTFWPPNDXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O4.C34H36N6O3.3C27H30N6O3.3C22H22N6O.C8H11NO.C7H9N/c1-35(2,3)45-34(42)40-20-8-9-26(22-40)41-33-30(32(37-23-38-33)36-21-24-12-16-27(43-4)17-13-24)31(39-41)25-14-18-29(19-15-25)44-28-10-6-5-7-11-28;1-34(2,3)43-33(41)39-20-10-13-26(22-39)40-32-29(31(36-23-37-32)35-21-24-11-6-4-7-12-24)30(38-40)25-16-18-28(19-17-25)42-27-14-8-5-9-15-27;3*1-27(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;3*23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16;1-10-8-4-2-7(6-9)3-5-8;8-6-7-4-2-1-3-5-7/h5-7,10-19,23,26H,8-9,20-22H2,1-4H3,(H,36,37,38);4-9,11-12,14-19,23,26H,10,13,20-22H2,1-3H3,(H,35,36,37);3*4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30);3*1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26);2-5H,6,9H2,1H3;1-5H,6,8H2.
What are the key properties of tris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine?
tris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine has a molecular weight of 4046.87 g/mol, XLogP of 44.94, 42 rotatable bonds, 13 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tert-butyl 3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate);tert-butyl 3-[4-(benzylamino)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[4-[(4-methoxyphenyl)methylamino]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;tris(3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine);phenylmethanamine is sourced from PubChem (CID 165104877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).