3-[4-[5-amino-2-[[3-[4-[5-amino-2-[(3-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]phenyl]-1-[(4-aminocyclohexyl)methyl]-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine

C65H80N18O — CID 123924548

IUPAC3-[4-[5-amino-2-[[3-[4-[5-amino-2-[(3-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]phenyl]-1-[(4-aminocyclohexyl)methyl]-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCC(C)Nc1ncc2c(-c3ccc(C4CC(N)CCC4Cn4nc(-c5ccc(C6CC(N)CCC6Cn6nc(-c7ccccc7)c7cnc(N8CCCC8)nc76)cc5)c5cnc(N6CCOCC6)nc54)cc3)nn(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C65H80N18O/c1-40(2)72-63-69-34-54-58(76-81(60(54)73-63)37-41-10-22-49(66)23-11-41)45-16-12-42(13-17-45)53-33-51(68)25-21-48(53)39-83-62-56(36-71-65(75-62)80-28-30-84-31-29-80)59(78-83)46-18-14-43(15-19-46)52-32-50(67)24-20-47(52)38-82-61-55(57(77-82)44-8-4-3-5-9-44)35-70-64(74-61)79-26-6-7-27-79/h3-5,8-9,12-19,34-36,40-41,47-53H,6-7,10-11,20-33,37-39,66-68H2,1-2H3,(H,69,72,73)
InChIKeyDBSCUWYAHBOGHN-UHFFFAOYSA-N
MW1129.48 g/mol
LogP9.70
Rot. Bonds15

About 3-[4-[5-amino-2-[[3-[4-[5-amino-2-[(3-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]phenyl]-1-[(4-aminocyclohexyl)methyl]-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine

3-[4-[5-amino-2-[[3-[4-[5-amino-2-[(3-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]phenyl]-1-[(4-aminocyclohexyl)methyl]-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 123924548) has the molecular formula C65H80N18O and a molecular weight of 1129.48 g/mol. Its IUPAC name is 3-[4-[5-amino-2-[[3-[4-[5-amino-2-[(3-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]phenyl]-1-[(4-aminocyclohexyl)methyl]-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name3-[4-[5-amino-2-[[3-[4-[5-amino-2-[(3-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]phenyl]-1-[(4-aminocyclohexyl)methyl]-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID123924548
Molecular FormulaC65H80N18O
Molecular Weight1129.48 g/mol
Exact Mass1128.68
IUPAC Name3-[4-[5-amino-2-[[3-[4-[5-amino-2-[(3-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]phenyl]-1-[(4-aminocyclohexyl)methyl]-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine
SMILESCC(C)Nc1ncc2c(-c3ccc(C4CC(N)CCC4Cn4nc(-c5ccc(C6CC(N)CCC6Cn6nc(-c7ccccc7)c7cnc(N8CCCC8)nc76)cc5)c5cnc(N6CCOCC6)nc54)cc3)nn(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C65H80N18O/c1-40(2)72-63-69-34-54-58(76-81(60(54)73-63)37-41-10-22-49(66)23-11-41)45-16-12-42(13-17-45)53-33-51(68)25-21-48(53)39-83-62-56(36-71-65(75-62)80-28-30-84-31-29-80)59(78-83)46-18-14-43(15-19-46)52-32-50(67)24-20-47(52)38-82-61-55(57(77-82)44-8-4-3-5-9-44)35-70-64(74-61)79-26-6-7-27-79/h3-5,8-9,12-19,34-36,40-41,47-53H,6-7,10-11,20-33,37-39,66-68H2,1-2H3,(H,69,72,73)
InChIKeyDBSCUWYAHBOGHN-UHFFFAOYSA-N
XLogP9.70
TPSA236.60 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.48
LogP ≤ 59.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 3-[4-[5-amino-2-[[3-[4-[5-amino-2-[(3-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]phenyl]-1-[(4-aminocyclohexyl)methyl]-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine
CID 25229526
Pyrazolo pyrimidine, 5q
CID 44520821
8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-N-[1-(2-morpholin-4-ylethyl)pyrazol-3-yl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 71664409
N-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-3-yl]-8-methyl-9-[4-(1-methylpyrazol-4-yl)phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 71664410
N-(1-ethylpyrazol-3-yl)-8-methyl-9-[4-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 89708858
N-(1-ethylpyrazol-3-yl)-9-[4-[1-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl]pyrazol-4-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
CID 89708993
4-[3-[5-(4-Ethylphenyl)-1-methylpyrazol-4-yl]-1-methylpyrazolo[5,4-d]pyrimidin-4-yl]morpholine
CID 137655626
1-[(4-aminocyclohexyl)methyl]-N-(3-morpholin-4-ylpropyl)-3-phenylpyrazolo[3,4-d]pyrimidin-6-amine
CID 68212494
1-{1-[4-(2-methyl-6-phenyl-[1,2,4]-triazolo[1,5-a]pyrimidin-5-yl)benzyl]-piperidin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
CID 68752874
1-[(4-aminocyclohexyl)methyl]-N-[3-(4-fluorophenyl)propyl]-3-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 71289144
1-[(4-aminocyclohexyl)methyl]-N-butyl-3-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 71289198
(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine
CID 164032805

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-amino-2-[[3-[4-[5-amino-2-[(3-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]phenyl]-1-[(4-aminocyclohexyl)methyl]-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 3-[4-[5-amino-2-[[3-[4-[5-amino-2-[(3-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]phenyl]-1-[(4-aminocyclohexyl)methyl]-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine (CID 123924548) is 3-[4-[5-amino-2-[[3-[4-[5-amino-2-[(3-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]phenyl]-1-[(4-aminocyclohexyl)methyl]-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 3-[4-[5-amino-2-[[3-[4-[5-amino-2-[(3-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]phenyl]-1-[(4-aminocyclohexyl)methyl]-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 3-[4-[5-amino-2-[[3-[4-[5-amino-2-[(3-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]phenyl]-1-[(4-aminocyclohexyl)methyl]-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine is CC(C)Nc1ncc2c(-c3ccc(C4CC(N)CCC4Cn4nc(-c5ccc(C6CC(N)CCC6Cn6nc(-c7ccccc7)c7cnc(N8CCCC8)nc76)cc5)c5cnc(N6CCOCC6)nc54)cc3)nn(CC3CCC(N)CC3)c2n1.
What is the InChIKey of 3-[4-[5-amino-2-[[3-[4-[5-amino-2-[(3-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]phenyl]-1-[(4-aminocyclohexyl)methyl]-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is DBSCUWYAHBOGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H80N18O/c1-40(2)72-63-69-34-54-58(76-81(60(54)73-63)37-41-10-22-49(66)23-11-41)45-16-12-42(13-17-45)53-33-51(68)25-21-48(53)39-83-62-56(36-71-65(75-62)80-28-30-84-31-29-80)59(78-83)46-18-14-43(15-19-46)52-32-50(67)24-20-47(52)38-82-61-55(57(77-82)44-8-4-3-5-9-44)35-70-64(74-61)79-26-6-7-27-79/h3-5,8-9,12-19,34-36,40-41,47-53H,6-7,10-11,20-33,37-39,66-68H2,1-2H3,(H,69,72,73).
What are the key properties of 3-[4-[5-amino-2-[[3-[4-[5-amino-2-[(3-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]phenyl]-1-[(4-aminocyclohexyl)methyl]-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine?
3-[4-[5-amino-2-[[3-[4-[5-amino-2-[(3-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]phenyl]-1-[(4-aminocyclohexyl)methyl]-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 1129.48 g/mol, XLogP of 9.70, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-amino-2-[[3-[4-[5-amino-2-[(3-phenyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclohexyl]phenyl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]phenyl]-1-[(4-aminocyclohexyl)methyl]-N-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 123924548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).