(E)-2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;2-methyl-N-[(E,1Z)-1-[(E)-2-methyl-1-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]but-1-enyl]iminobut-2-en-2-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C65H64F3N13O6 — CID 145016392

IUPAC(E)-2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;2-methyl-N-[(E,1Z)-1-[(E)-2-methyl-1-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]but-1-enyl]iminobut-2-en-2-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESC=CC(=O)NCC(=O)Nc1cccc(NC(/N=C\C(=C/C)NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)=C(/C)CC)c1.N#C/C(=C\C1CC1)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C36H37F3N6O4.C29H27N7O2/c1-6-22(4)33(43-28-14-10-13-27(18-28)42-32(47)21-40-31(46)8-3)41-20-26(7-2)44-35(49)30-19-29(16-15-23(30)5)45-34(48)24-11-9-12-25(17-24)36(37,38)39;30-16-21(15-19-8-9-19)29(37)35-14-4-5-22(17-35)36-28-25(27(31)32-18-33-28)26(34-36)20-10-12-24(13-11-20)38-23-6-2-1-3-7-23/h7-20,43H,3,6,21H2,1-2,4-5H3,(H,40,46)(H,42,47)(H,44,49)(H,45,48);1-3,6-7,10-13,15,18-19,22H,4-5,8-9,14,17H2,(H2,31,32,33)/b26-7+,33-22-,41-20-;21-15+
InChIKeyFPJGHZVCQHXBRD-ZTNASCJASA-N
MW1180.31 g/mol
LogP11.86
Rot. Bonds19

About (E)-2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;2-methyl-N-[(E,1Z)-1-[(E)-2-methyl-1-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]but-1-enyl]iminobut-2-en-2-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

(E)-2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;2-methyl-N-[(E,1Z)-1-[(E)-2-methyl-1-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]but-1-enyl]iminobut-2-en-2-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 145016392) has the molecular formula C65H64F3N13O6 and a molecular weight of 1180.31 g/mol. Its IUPAC name is (E)-2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;2-methyl-N-[(E,1Z)-1-[(E)-2-methyl-1-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]but-1-enyl]iminobut-2-en-2-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name(E)-2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;2-methyl-N-[(E,1Z)-1-[(E)-2-methyl-1-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]but-1-enyl]iminobut-2-en-2-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID145016392
Molecular FormulaC65H64F3N13O6
Molecular Weight1180.31 g/mol
Exact Mass1179.51
IUPAC Name(E)-2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;2-methyl-N-[(E,1Z)-1-[(E)-2-methyl-1-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]but-1-enyl]iminobut-2-en-2-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESC=CC(=O)NCC(=O)Nc1cccc(NC(/N=C\C(=C/C)NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)=C(/C)CC)c1.N#C/C(=C\C1CC1)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C36H37F3N6O4.C29H27N7O2/c1-6-22(4)33(43-28-14-10-13-27(18-28)42-32(47)21-40-31(46)8-3)41-20-26(7-2)44-35(49)30-19-29(16-15-23(30)5)45-34(48)24-11-9-12-25(17-24)36(37,38)39;30-16-21(15-19-8-9-19)29(37)35-14-4-5-22(17-35)36-28-25(27(31)32-18-33-28)26(34-36)20-10-12-24(13-11-20)38-23-6-2-1-3-7-23/h7-20,43H,3,6,21H2,1-2,4-5H3,(H,40,46)(H,42,47)(H,44,49)(H,45,48);1-3,6-7,10-13,15,18-19,22H,4-5,8-9,14,17H2,(H2,31,32,33)/b26-7+,33-22-,41-20-;21-15+
InChIKeyFPJGHZVCQHXBRD-ZTNASCJASA-N
XLogP11.86
TPSA263.74 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001180.31
LogP ≤ 511.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;2-methyl-N-[(E,1Z)-1-[(E)-2-methyl-1-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]but-1-enyl]iminobut-2-en-2-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide with MolForge

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Related Compounds

1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-3-cyclopropylprop-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71043207
(E)-2-[(3R)-3-[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 90002429
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
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 160999909
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(bromomethyl)prop-2-en-1-one
CID 174236845
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethene;methane;yttrium
CID 159771130
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[(N-methylanilino)methyl]prop-2-en-1-one
CID 167143141
2-[3-[4-amino-3-[6-(2,6-difluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 175373048
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(diethylaminomethyl)prop-2-en-1-one
CID 174238224
4-[4-amino-1-(1-propanoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223114
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-methyl-2-methylidenepentan-1-one
CID 172547512
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118253311

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;2-methyl-N-[(E,1Z)-1-[(E)-2-methyl-1-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]but-1-enyl]iminobut-2-en-2-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of (E)-2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;2-methyl-N-[(E,1Z)-1-[(E)-2-methyl-1-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]but-1-enyl]iminobut-2-en-2-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 145016392) is (E)-2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;2-methyl-N-[(E,1Z)-1-[(E)-2-methyl-1-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]but-1-enyl]iminobut-2-en-2-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for (E)-2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;2-methyl-N-[(E,1Z)-1-[(E)-2-methyl-1-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]but-1-enyl]iminobut-2-en-2-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for (E)-2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;2-methyl-N-[(E,1Z)-1-[(E)-2-methyl-1-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]but-1-enyl]iminobut-2-en-2-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is C=CC(=O)NCC(=O)Nc1cccc(NC(/N=C\C(=C/C)NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)=C(/C)CC)c1.N#C/C(=C\C1CC1)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of (E)-2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;2-methyl-N-[(E,1Z)-1-[(E)-2-methyl-1-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]but-1-enyl]iminobut-2-en-2-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is FPJGHZVCQHXBRD-ZTNASCJASA-N. The full InChI is InChI=1S/C36H37F3N6O4.C29H27N7O2/c1-6-22(4)33(43-28-14-10-13-27(18-28)42-32(47)21-40-31(46)8-3)41-20-26(7-2)44-35(49)30-19-29(16-15-23(30)5)45-34(48)24-11-9-12-25(17-24)36(37,38)39;30-16-21(15-19-8-9-19)29(37)35-14-4-5-22(17-35)36-28-25(27(31)32-18-33-28)26(34-36)20-10-12-24(13-11-20)38-23-6-2-1-3-7-23/h7-20,43H,3,6,21H2,1-2,4-5H3,(H,40,46)(H,42,47)(H,44,49)(H,45,48);1-3,6-7,10-13,15,18-19,22H,4-5,8-9,14,17H2,(H2,31,32,33)/b26-7+,33-22-,41-20-;21-15+.
What are the key properties of (E)-2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;2-methyl-N-[(E,1Z)-1-[(E)-2-methyl-1-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]but-1-enyl]iminobut-2-en-2-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
(E)-2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;2-methyl-N-[(E,1Z)-1-[(E)-2-methyl-1-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]but-1-enyl]iminobut-2-en-2-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 1180.31 g/mol, XLogP of 11.86, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile;2-methyl-N-[(E,1Z)-1-[(E)-2-methyl-1-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]but-1-enyl]iminobut-2-en-2-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 145016392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).