tert-butyl 3-[4-oxo-3-(4-phenoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[3-(4-phenoxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;phenylmethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate

C72H77F9N12O16S3 — CID 164950709

IUPACtert-butyl 3-[4-oxo-3-(4-phenoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[3-(4-phenoxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;phenylmethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cnc32)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(OS(=O)(=O)C(F)(F)F)ncnc32)C1.COc1ccc(CN)cc1.NCc1ccccc1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H28F3N5O6S.C27H29N5O4.C8H11NO.C7H9N.C2F6O5S2/c1-27(2,3)41-26(37)35-15-7-8-19(16-35)36-24-22(25(33-17-32-24)42-43(38,39)28(29,30)31)23(34-36)18-11-13-21(14-12-18)40-20-9-5-4-6-10-20;1-27(2,3)36-26(34)31-15-7-8-19(16-31)32-24-22(25(33)29-17-28-24)23(30-32)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20;1-10-8-4-2-7(6-9)3-5-8;8-6-7-4-2-1-3-5-7;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h4-6,9-14,17,19H,7-8,15-16H2,1-3H3;4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H,28,29,33);2-5H,6,9H2,1H3;1-5H,6,8H2;
InChIKeyAMJREVFBDAHYRY-UHFFFAOYSA-N
MW1633.66 g/mol
LogP14.24
Rot. Bonds15

About tert-butyl 3-[4-oxo-3-(4-phenoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[3-(4-phenoxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;phenylmethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate

tert-butyl 3-[4-oxo-3-(4-phenoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[3-(4-phenoxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;phenylmethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 164950709) has the molecular formula C72H77F9N12O16S3 and a molecular weight of 1633.66 g/mol. Its IUPAC name is tert-butyl 3-[4-oxo-3-(4-phenoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[3-(4-phenoxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;phenylmethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl 3-[4-oxo-3-(4-phenoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[3-(4-phenoxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;phenylmethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID164950709
Molecular FormulaC72H77F9N12O16S3
Molecular Weight1633.66 g/mol
Exact Mass1632.46
IUPAC Nametert-butyl 3-[4-oxo-3-(4-phenoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[3-(4-phenoxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;phenylmethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cnc32)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(OS(=O)(=O)C(F)(F)F)ncnc32)C1.COc1ccc(CN)cc1.NCc1ccccc1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H28F3N5O6S.C27H29N5O4.C8H11NO.C7H9N.C2F6O5S2/c1-27(2,3)41-26(37)35-15-7-8-19(16-35)36-24-22(25(33-17-32-24)42-43(38,39)28(29,30)31)23(34-36)18-11-13-21(14-12-18)40-20-9-5-4-6-10-20;1-27(2,3)36-26(34)31-15-7-8-19(16-31)32-24-22(25(33)29-17-28-24)23(30-32)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20;1-10-8-4-2-7(6-9)3-5-8;8-6-7-4-2-1-3-5-7;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h4-6,9-14,17,19H,7-8,15-16H2,1-3H3;4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H,28,29,33);2-5H,6,9H2,1H3;1-5H,6,8H2;
InChIKeyAMJREVFBDAHYRY-UHFFFAOYSA-N
XLogP14.24
TPSA366.86 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001633.66
LogP ≤ 514.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl 3-[4-oxo-3-(4-phenoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[3-(4-phenoxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;phenylmethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate with MolForge

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Related Compounds

tert-butyl (3R)-3-[4-amino-3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86714484
tert-butyl (3R)-3-[4-amino-3-[4-[[(2-fluoro-5-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 140784379
tert-butyl (3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;3-[4-(3-phenylmethoxyphenoxy)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 159212600
tert-butyl 4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-fluoropiperidine-1-carboxylate
CID 155345344
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
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CID 160999909
1-[1-[1-[1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethenylsulfonyl]ethenyl]piperidin-3-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
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tert-butyl (3R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 71513574
tert-butyl 3-[(3S)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-fluoropiperidin-1-yl]azetidine-1-carboxylate
CID 167278582

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-oxo-3-(4-phenoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[3-(4-phenoxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;phenylmethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of tert-butyl 3-[4-oxo-3-(4-phenoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[3-(4-phenoxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;phenylmethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 164950709) is tert-butyl 3-[4-oxo-3-(4-phenoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[3-(4-phenoxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;phenylmethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl 3-[4-oxo-3-(4-phenoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[3-(4-phenoxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;phenylmethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for tert-butyl 3-[4-oxo-3-(4-phenoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[3-(4-phenoxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;phenylmethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate is CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cnc32)C1.CC(C)(C)OC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(OS(=O)(=O)C(F)(F)F)ncnc32)C1.COc1ccc(CN)cc1.NCc1ccccc1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[4-oxo-3-(4-phenoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[3-(4-phenoxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;phenylmethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is AMJREVFBDAHYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O6S.C27H29N5O4.C8H11NO.C7H9N.C2F6O5S2/c1-27(2,3)41-26(37)35-15-7-8-19(16-35)36-24-22(25(33-17-32-24)42-43(38,39)28(29,30)31)23(34-36)18-11-13-21(14-12-18)40-20-9-5-4-6-10-20;1-27(2,3)36-26(34)31-15-7-8-19(16-31)32-24-22(25(33)29-17-28-24)23(30-32)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20;1-10-8-4-2-7(6-9)3-5-8;8-6-7-4-2-1-3-5-7;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h4-6,9-14,17,19H,7-8,15-16H2,1-3H3;4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H,28,29,33);2-5H,6,9H2,1H3;1-5H,6,8H2;.
What are the key properties of tert-butyl 3-[4-oxo-3-(4-phenoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[3-(4-phenoxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;phenylmethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate?
tert-butyl 3-[4-oxo-3-(4-phenoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[3-(4-phenoxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;phenylmethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 1633.66 g/mol, XLogP of 14.24, 15 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-oxo-3-(4-phenoxyphenyl)-5H-pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;tert-butyl 3-[3-(4-phenoxyphenyl)-4-(trifluoromethylsulfonyloxy)pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;(4-methoxyphenyl)methanamine;phenylmethanamine;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 164950709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).