5-amino-3-fluoro-2-morpholin-4-ylphenol;N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide

C82H83ClF3N21O11 — CID 160502670

IUPAC5-amino-3-fluoro-2-morpholin-4-ylphenol;N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3cc(O)c(N4CCOCC4)c(F)c3)nc3[nH]ncc23)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3cc(O)c(N4CCOCC4)c(F)c3)nc3c2cnn3C2CCCCO2)c1.Nc1cc(O)c(N2CCOCC2)c(F)c1
InChIInChI=1S/C29H30FN7O4.C24H22FN7O3.C19H18ClN5O2.C10H13FN2O2/c1-2-24(39)32-19-7-5-6-18(14-19)26-21-17-31-37(25-8-3-4-11-41-25)28(21)35-29(34-26)33-20-15-22(30)27(23(38)16-20)36-9-12-40-13-10-36;1-2-20(34)27-15-5-3-4-14(10-15)21-17-13-26-31-23(17)30-24(29-21)28-16-11-18(25)22(19(33)12-16)32-6-8-35-9-7-32;1-2-15(26)22-13-7-5-6-12(10-13)17-14-11-21-25(16-8-3-4-9-27-16)18(14)24-19(20)23-17;11-8-5-7(12)6-9(14)10(8)13-1-3-15-4-2-13/h2,5-7,14-17,25,38H,1,3-4,8-13H2,(H,32,39)(H,33,34,35);2-5,10-13,33H,1,6-9H2,(H,27,34)(H2,26,28,29,30,31);2,5-7,10-11,16H,1,3-4,8-9H2,(H,22,26);5-6,14H,1-4,12H2
InChIKeyQRZHXOFKKVONAE-UHFFFAOYSA-N
MW1631.15 g/mol
LogP13.23
Rot. Bonds18

About 5-amino-3-fluoro-2-morpholin-4-ylphenol;N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide

5-amino-3-fluoro-2-morpholin-4-ylphenol;N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 160502670) has the molecular formula C82H83ClF3N21O11 and a molecular weight of 1631.15 g/mol. Its IUPAC name is 5-amino-3-fluoro-2-morpholin-4-ylphenol;N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name5-amino-3-fluoro-2-morpholin-4-ylphenol;N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID160502670
Molecular FormulaC82H83ClF3N21O11
Molecular Weight1631.15 g/mol
Exact Mass1629.62
IUPAC Name5-amino-3-fluoro-2-morpholin-4-ylphenol;N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3cc(O)c(N4CCOCC4)c(F)c3)nc3[nH]ncc23)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3cc(O)c(N4CCOCC4)c(F)c3)nc3c2cnn3C2CCCCO2)c1.Nc1cc(O)c(N2CCOCC2)c(F)c1
InChIInChI=1S/C29H30FN7O4.C24H22FN7O3.C19H18ClN5O2.C10H13FN2O2/c1-2-24(39)32-19-7-5-6-18(14-19)26-21-17-31-37(25-8-3-4-11-41-25)28(21)35-29(34-26)33-20-15-22(30)27(23(38)16-20)36-9-12-40-13-10-36;1-2-20(34)27-15-5-3-4-14(10-15)21-17-13-26-31-23(17)30-24(29-21)28-16-11-18(25)22(19(33)12-16)32-6-8-35-9-7-32;1-2-15(26)22-13-7-5-6-12(10-13)17-14-11-21-25(16-8-3-4-9-27-16)18(14)24-19(20)23-17;11-8-5-7(12)6-9(14)10(8)13-1-3-15-4-2-13/h2,5-7,14-17,25,38H,1,3-4,8-13H2,(H,32,39)(H,33,34,35);2-5,10-13,33H,1,6-9H2,(H,27,34)(H2,26,28,29,30,31);2,5-7,10-11,16H,1,3-4,8-9H2,(H,22,26);5-6,14H,1-4,12H2
InChIKeyQRZHXOFKKVONAE-UHFFFAOYSA-N
XLogP13.23
TPSA395.60 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001631.15
LogP ≤ 513.23
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-amino-3-fluoro-2-morpholin-4-ylphenol;N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide with MolForge

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Related Compounds

N-[3-[6-[4-hydroxy-3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987232
N-[3-[5-chloro-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361445
N-[3-[5-cyano-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 123854016
N-[3-[3-(3-fluoroanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361623
N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122616667
N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 118162922
N-[3-[2-(2,3-difluoro-4-morpholin-4-ylanilino)imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122475663
N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361361
N-[3-[6-fluoro-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361655
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361754
1-[3-[6-(4-fluoro-3-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 158501429
N-[3-cyano-5-[6-[3-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 123487357

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-fluoro-2-morpholin-4-ylphenol;N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of 5-amino-3-fluoro-2-morpholin-4-ylphenol;N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 160502670) is 5-amino-3-fluoro-2-morpholin-4-ylphenol;N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 5-amino-3-fluoro-2-morpholin-4-ylphenol;N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for 5-amino-3-fluoro-2-morpholin-4-ylphenol;N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2nc(Cl)nc3c2cnn3C2CCCCO2)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3cc(O)c(N4CCOCC4)c(F)c3)nc3[nH]ncc23)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3cc(O)c(N4CCOCC4)c(F)c3)nc3c2cnn3C2CCCCO2)c1.Nc1cc(O)c(N2CCOCC2)c(F)c1.
What is the InChIKey of 5-amino-3-fluoro-2-morpholin-4-ylphenol;N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is QRZHXOFKKVONAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O4.C24H22FN7O3.C19H18ClN5O2.C10H13FN2O2/c1-2-24(39)32-19-7-5-6-18(14-19)26-21-17-31-37(25-8-3-4-11-41-25)28(21)35-29(34-26)33-20-15-22(30)27(23(38)16-20)36-9-12-40-13-10-36;1-2-20(34)27-15-5-3-4-14(10-15)21-17-13-26-31-23(17)30-24(29-21)28-16-11-18(25)22(19(33)12-16)32-6-8-35-9-7-32;1-2-15(26)22-13-7-5-6-12(10-13)17-14-11-21-25(16-8-3-4-9-27-16)18(14)24-19(20)23-17;11-8-5-7(12)6-9(14)10(8)13-1-3-15-4-2-13/h2,5-7,14-17,25,38H,1,3-4,8-13H2,(H,32,39)(H,33,34,35);2-5,10-13,33H,1,6-9H2,(H,27,34)(H2,26,28,29,30,31);2,5-7,10-11,16H,1,3-4,8-9H2,(H,22,26);5-6,14H,1-4,12H2.
What are the key properties of 5-amino-3-fluoro-2-morpholin-4-ylphenol;N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
5-amino-3-fluoro-2-morpholin-4-ylphenol;N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 1631.15 g/mol, XLogP of 13.23, 18 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-fluoro-2-morpholin-4-ylphenol;N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-5-hydroxy-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 160502670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).