(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[1-(4-aminophenyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[1-[4-(methylamino)phenyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;(E)-5-(dimethylamino)pent-3-en-2-one;oxolane

C98H104N20O10 — CID 157233550

IUPAC(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[1-(4-aminophenyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[1-[4-(methylamino)phenyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;(E)-5-(dimethylamino)pent-3-en-2-one;oxolane
SMILESC1CCOC1.CC(=O)/C=C/CN(C)C.CC(C)(C)OC(=O)Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2-c1ccc(N)cc1.CN(C)C/C=C/C(=O)N(C)c1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1.CNc1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NC(=O)OC(C)(C)C)ncnc32)cc1
InChIInChI=1S/C30H29N7O2.C29H28N6O3.C28H26N6O3.C7H13NO.C4H8O/c1-35(2)19-7-10-26(38)36(3)22-13-15-23(16-14-22)37-30-27(29(31)32-20-33-30)28(34-37)21-11-17-25(18-12-21)39-24-8-5-4-6-9-24;1-29(2,3)38-28(36)33-26-24-25(19-10-16-23(17-11-19)37-22-8-6-5-7-9-22)34-35(27(24)32-18-31-26)21-14-12-20(30-4)13-15-21;1-28(2,3)37-27(35)32-25-23-24(18-9-15-22(16-10-18)36-21-7-5-4-6-8-21)33-34(26(23)31-17-30-25)20-13-11-19(29)12-14-20;1-7(9)5-4-6-8(2)3;1-2-4-5-3-1/h4-18,20H,19H2,1-3H3,(H2,31,32,33);5-18,30H,1-4H3,(H,31,32,33,36);4-17H,29H2,1-3H3,(H,30,31,32,35);4-5H,6H2,1-3H3;1-4H2/b10-7+;;;5-4+;
InChIKeyAUJLCJVFMJMDCB-IHJNTYEQSA-N
MW1722.04 g/mol
LogP19.30
Rot. Bonds22

About (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[1-(4-aminophenyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[1-[4-(methylamino)phenyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;(E)-5-(dimethylamino)pent-3-en-2-one;oxolane

(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[1-(4-aminophenyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[1-[4-(methylamino)phenyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;(E)-5-(dimethylamino)pent-3-en-2-one;oxolane (PubChem CID 157233550) has the molecular formula C98H104N20O10 and a molecular weight of 1722.04 g/mol. Its IUPAC name is (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[1-(4-aminophenyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[1-[4-(methylamino)phenyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;(E)-5-(dimethylamino)pent-3-en-2-one;oxolane.

Molecular Properties

Compound Name(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[1-(4-aminophenyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[1-[4-(methylamino)phenyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;(E)-5-(dimethylamino)pent-3-en-2-one;oxolane
PubChem CID157233550
Molecular FormulaC98H104N20O10
Molecular Weight1722.04 g/mol
Exact Mass1720.82
IUPAC Name(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[1-(4-aminophenyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[1-[4-(methylamino)phenyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;(E)-5-(dimethylamino)pent-3-en-2-one;oxolane
SMILESC1CCOC1.CC(=O)/C=C/CN(C)C.CC(C)(C)OC(=O)Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2-c1ccc(N)cc1.CN(C)C/C=C/C(=O)N(C)c1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1.CNc1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NC(=O)OC(C)(C)C)ncnc32)cc1
InChIInChI=1S/C30H29N7O2.C29H28N6O3.C28H26N6O3.C7H13NO.C4H8O/c1-35(2)19-7-10-26(38)36(3)22-13-15-23(16-14-22)37-30-27(29(31)32-20-33-30)28(34-37)21-11-17-25(18-12-21)39-24-8-5-4-6-9-24;1-29(2,3)38-28(36)33-26-24-25(19-10-16-23(17-11-19)37-22-8-6-5-7-9-22)34-35(27(24)32-18-31-26)21-14-12-20(30-4)13-15-21;1-28(2,3)37-27(35)32-25-23-24(18-9-15-22(16-10-18)36-21-7-5-4-6-8-21)33-34(26(23)31-17-30-25)20-13-11-19(29)12-14-20;1-7(9)5-4-6-8(2)3;1-2-4-5-3-1/h4-18,20H,19H2,1-3H3,(H2,31,32,33);5-18,30H,1-4H3,(H,31,32,33,36);4-17H,29H2,1-3H3,(H,30,31,32,35);4-5H,6H2,1-3H3;1-4H2/b10-7+;;;5-4+;
InChIKeyAUJLCJVFMJMDCB-IHJNTYEQSA-N
XLogP19.30
TPSA352.31 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001722.04
LogP ≤ 519.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[1-(4-aminophenyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[1-[4-(methylamino)phenyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;(E)-5-(dimethylamino)pent-3-en-2-one;oxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-(dimethylamino)but-2-enamide
CID 25024093
(E)-1-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-piperazin-1-ylpent-2-en-1-one
CID 91801030
1-[4-[4-Amino-3-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-3-(4-butylphenyl)urea
CID 137644378
(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-4-morpholin-4-ylbut-2-enamide
CID 66687269
US11780845, Example 621
CID 155309249
US11780845, Example 655
CID 155310732
(S,E)-N-(4-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)-4-oxobut-2-en-1-yl)-3-(5,5-difluoro-7,9-dimethyl-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)propanamide
CID 122391220
tert-butyl N-[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-3-(3-amino-4-phenoxyphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 78243754
N-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]-3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanamide
CID 24894361
3-(2,2-difluoro-10,12-dimethyl-2lambda4-thia-1-aza-3-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-N-[2-[4-[(E)-4-[(3R)-3-[4-methyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]propanamide
CID 59799010
N-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]-3-[1-[difluoro(methyl)-lambda4-sulfanyl]-5-[(3,5-dimethyl-2H-pyrrol-2-yl)methyl]pyrrol-2-yl]propanamide
CID 89984399
N-[2-[4-[(E)-4-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl]-3-[1-[difluoro(methyl)-lambda4-sulfanyl]-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]propanamide
CID 90346191

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[1-(4-aminophenyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[1-[4-(methylamino)phenyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;(E)-5-(dimethylamino)pent-3-en-2-one;oxolane?
The IUPAC name of (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[1-(4-aminophenyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[1-[4-(methylamino)phenyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;(E)-5-(dimethylamino)pent-3-en-2-one;oxolane (CID 157233550) is (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[1-(4-aminophenyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[1-[4-(methylamino)phenyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;(E)-5-(dimethylamino)pent-3-en-2-one;oxolane.
What is the SMILES notation for (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[1-(4-aminophenyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[1-[4-(methylamino)phenyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;(E)-5-(dimethylamino)pent-3-en-2-one;oxolane?
The canonical SMILES for (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[1-(4-aminophenyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[1-[4-(methylamino)phenyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;(E)-5-(dimethylamino)pent-3-en-2-one;oxolane is C1CCOC1.CC(=O)/C=C/CN(C)C.CC(C)(C)OC(=O)Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2-c1ccc(N)cc1.CN(C)C/C=C/C(=O)N(C)c1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)cc1.CNc1ccc(-n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NC(=O)OC(C)(C)C)ncnc32)cc1.
What is the InChIKey of (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[1-(4-aminophenyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[1-[4-(methylamino)phenyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;(E)-5-(dimethylamino)pent-3-en-2-one;oxolane?
The InChIKey is AUJLCJVFMJMDCB-IHJNTYEQSA-N. The full InChI is InChI=1S/C30H29N7O2.C29H28N6O3.C28H26N6O3.C7H13NO.C4H8O/c1-35(2)19-7-10-26(38)36(3)22-13-15-23(16-14-22)37-30-27(29(31)32-20-33-30)28(34-37)21-11-17-25(18-12-21)39-24-8-5-4-6-9-24;1-29(2,3)38-28(36)33-26-24-25(19-10-16-23(17-11-19)37-22-8-6-5-7-9-22)34-35(27(24)32-18-31-26)21-14-12-20(30-4)13-15-21;1-28(2,3)37-27(35)32-25-23-24(18-9-15-22(16-10-18)36-21-7-5-4-6-8-21)33-34(26(23)31-17-30-25)20-13-11-19(29)12-14-20;1-7(9)5-4-6-8(2)3;1-2-4-5-3-1/h4-18,20H,19H2,1-3H3,(H2,31,32,33);5-18,30H,1-4H3,(H,31,32,33,36);4-17H,29H2,1-3H3,(H,30,31,32,35);4-5H,6H2,1-3H3;1-4H2/b10-7+;;;5-4+;.
What are the key properties of (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[1-(4-aminophenyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[1-[4-(methylamino)phenyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;(E)-5-(dimethylamino)pent-3-en-2-one;oxolane?
(E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[1-(4-aminophenyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[1-[4-(methylamino)phenyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;(E)-5-(dimethylamino)pent-3-en-2-one;oxolane has a molecular weight of 1722.04 g/mol, XLogP of 19.30, 22 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide;tert-butyl N-[1-(4-aminophenyl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[1-[4-(methylamino)phenyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamate;(E)-5-(dimethylamino)pent-3-en-2-one;oxolane is sourced from PubChem (CID 157233550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).