(E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane

C71H69N19O6 — CID 159035815

IUPAC(E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane
SMILESC.C#CC(=O)N(C)CCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.C#CC(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.CN(C)C/C=C/C(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C25H27N7O2.C23H20N6O2.C22H18N6O2.CH4/c1-31(2)15-6-9-21(33)27-14-16-32-25-22(24(26)28-17-29-25)23(30-32)18-10-12-20(13-11-18)34-19-7-4-3-5-8-19;1-3-19(30)28(2)13-14-29-23-20(22(24)25-15-26-23)21(27-29)16-9-11-18(12-10-16)31-17-7-5-4-6-8-17;1-2-18(29)24-12-13-28-22-19(21(23)25-14-26-22)20(27-28)15-8-10-17(11-9-15)30-16-6-4-3-5-7-16;/h3-13,17H,14-16H2,1-2H3,(H,27,33)(H2,26,28,29);1,4-12,15H,13-14H2,2H3,(H2,24,25,26);1,3-11,14H,12-13H2,(H,24,29)(H2,23,25,26);1H4/b9-6+;;;
InChIKeyJVLFJKBYRCRMAM-HCRDSFAKSA-N
MW1284.46 g/mol
LogP9.31
Rot. Bonds21

About (E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane

(E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane (PubChem CID 159035815) has the molecular formula C71H69N19O6 and a molecular weight of 1284.46 g/mol. Its IUPAC name is (E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane.

Molecular Properties

Compound Name(E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane
PubChem CID159035815
Molecular FormulaC71H69N19O6
Molecular Weight1284.46 g/mol
Exact Mass1283.57
IUPAC Name(E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane
SMILESC.C#CC(=O)N(C)CCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.C#CC(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.CN(C)C/C=C/C(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C25H27N7O2.C23H20N6O2.C22H18N6O2.CH4/c1-31(2)15-6-9-21(33)27-14-16-32-25-22(24(26)28-17-29-25)23(30-32)18-10-12-20(13-11-18)34-19-7-4-3-5-8-19;1-3-19(30)28(2)13-14-29-23-20(22(24)25-15-26-23)21(27-29)16-9-11-18(12-10-16)31-17-7-5-4-6-8-17;1-2-18(29)24-12-13-28-22-19(21(23)25-14-26-22)20(27-28)15-8-10-17(11-9-15)30-16-6-4-3-5-7-16;/h3-13,17H,14-16H2,1-2H3,(H,27,33)(H2,26,28,29);1,4-12,15H,13-14H2,2H3,(H2,24,25,26);1,3-11,14H,12-13H2,(H,24,29)(H2,23,25,26);1H4/b9-6+;;;
InChIKeyJVLFJKBYRCRMAM-HCRDSFAKSA-N
XLogP9.31
TPSA318.30 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.46
LogP ≤ 59.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane with MolForge

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Related Compounds

[(E)-4-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethylamino]-4-oxobut-2-enyl] hypoiodite
CID 147035456
N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyanoacetamide
CID 86714528
(E)-N-[(2S,5R)-5-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-2-yl]-4-(dimethylamino)but-2-enamide
CID 59161455
5-amino-1-[2-[4-(dimethylamino)but-2-enoyl-methylamino]ethyl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 123795858
N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide
CID 89189075
1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 66687310
N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-6-methylsulfanylbenzamide
CID 169100084
(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methoxybut-2-en-1-one;1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-yn-1-one
CID 158120003
(E)-N-[2-[4-amino-3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylbut-2-enamide
CID 89056498
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 78039051
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 71217670
1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-4-(dimethylamino)but-2-en-1-one
CID 154154764

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane?
The IUPAC name of (E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane (CID 159035815) is (E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane.
What is the SMILES notation for (E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane?
The canonical SMILES for (E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane is C.C#CC(=O)N(C)CCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.C#CC(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.CN(C)C/C=C/C(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.
What is the InChIKey of (E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane?
The InChIKey is JVLFJKBYRCRMAM-HCRDSFAKSA-N. The full InChI is InChI=1S/C25H27N7O2.C23H20N6O2.C22H18N6O2.CH4/c1-31(2)15-6-9-21(33)27-14-16-32-25-22(24(26)28-17-29-25)23(30-32)18-10-12-20(13-11-18)34-19-7-4-3-5-8-19;1-3-19(30)28(2)13-14-29-23-20(22(24)25-15-26-23)21(27-29)16-9-11-18(12-10-16)31-17-7-5-4-6-8-17;1-2-18(29)24-12-13-28-22-19(21(23)25-14-26-22)20(27-28)15-8-10-17(11-9-15)30-16-6-4-3-5-7-16;/h3-13,17H,14-16H2,1-2H3,(H,27,33)(H2,26,28,29);1,4-12,15H,13-14H2,2H3,(H2,24,25,26);1,3-11,14H,12-13H2,(H,24,29)(H2,23,25,26);1H4/b9-6+;;;.
What are the key properties of (E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane?
(E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane has a molecular weight of 1284.46 g/mol, XLogP of 9.31, 21 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(dimethylamino)but-2-enamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-methylprop-2-ynamide;N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-ynamide;methane is sourced from PubChem (CID 159035815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).