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

C82H83ClF3N21O8 — CID 159369415

IUPACN-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;3-fluoro-4-morpholin-4-ylaniline;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-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(Nc3ccc(N4CCOCC4)c(F)c3)nc3[nH]ncc23)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc3c2cnn3C2CCCCO2)c1.Nc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C29H30FN7O3.C24H22FN7O2.C19H18ClN5O2.C10H13FN2O/c1-2-25(38)32-20-7-5-6-19(16-20)27-22-18-31-37(26-8-3-4-13-40-26)28(22)35-29(34-27)33-21-9-10-24(23(30)17-21)36-11-14-39-15-12-36;1-2-21(33)27-16-5-3-4-15(12-16)22-18-14-26-31-23(18)30-24(29-22)28-17-6-7-20(19(25)13-17)32-8-10-34-11-9-32;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;11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h2,5-7,9-10,16-18,26H,1,3-4,8,11-15H2,(H,32,38)(H,33,34,35);2-7,12-14H,1,8-11H2,(H,27,33)(H2,26,28,29,30,31);2,5-7,10-11,16H,1,3-4,8-9H2,(H,22,26);1-2,7H,3-6,12H2
InChIKeyLJOANTIEXPKEFH-UHFFFAOYSA-N
MW1583.15 g/mol
LogP14.11
Rot. Bonds18

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

N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;3-fluoro-4-morpholin-4-ylaniline;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 159369415) has the molecular formula C82H83ClF3N21O8 and a molecular weight of 1583.15 g/mol. Its IUPAC name is N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;3-fluoro-4-morpholin-4-ylaniline;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;3-fluoro-4-morpholin-4-ylaniline;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID159369415
Molecular FormulaC82H83ClF3N21O8
Molecular Weight1583.15 g/mol
Exact Mass1581.64
IUPAC NameN-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;3-fluoro-4-morpholin-4-ylaniline;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-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(Nc3ccc(N4CCOCC4)c(F)c3)nc3[nH]ncc23)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc3c2cnn3C2CCCCO2)c1.Nc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C29H30FN7O3.C24H22FN7O2.C19H18ClN5O2.C10H13FN2O/c1-2-25(38)32-20-7-5-6-19(16-20)27-22-18-31-37(26-8-3-4-13-40-26)28(22)35-29(34-27)33-21-9-10-24(23(30)17-21)36-11-14-39-15-12-36;1-2-21(33)27-16-5-3-4-15(12-16)22-18-14-26-31-23(18)30-24(29-22)28-17-6-7-20(19(25)13-17)32-8-10-34-11-9-32;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;11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h2,5-7,9-10,16-18,26H,1,3-4,8,11-15H2,(H,32,38)(H,33,34,35);2-7,12-14H,1,8-11H2,(H,27,33)(H2,26,28,29,30,31);2,5-7,10-11,16H,1,3-4,8-9H2,(H,22,26);1-2,7H,3-6,12H2
InChIKeyLJOANTIEXPKEFH-UHFFFAOYSA-N
XLogP14.11
TPSA334.91 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001583.15
LogP ≤ 514.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

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 N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;3-fluoro-4-morpholin-4-ylaniline;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-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-morpholinophenyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl)acrylamide
CID 60203888
N-(3-(6-((3-fluoro-4-morpholinophenyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl)acrylamide
CID 68388406
N-(3-(6-((3-fluoro-4-morpholinophenyl)amino)-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl)acrylamide
CID 68388393
N-[3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361490
N-[4-fluoro-3-[6-(4-fluoro-3-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361689
N-[3-[3-(3-fluoro-4-morpholin-4-ylanilino)-6-(3-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361697
N-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-2,2,2-trifluoroacetamide
CID 158895503
N-(3-(6-((4-morpholinophenyl)amino)-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl)acrylamide
CID 86677519
4-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 157181724
1-[3-(6-chloro-1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenyl]but-3-en-2-one;1-[3-[6-(3-fluoro-4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one;1-[3-[6-(4-piperidin-1-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 157389725
N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]morpholine-4-carboxamide;N-[5-[3-[7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 157473870
N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;4,6-dichloro-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;3,4-dihydro-2H-pyran;[3-(prop-2-enoylamino)phenyl]boronic acid
CID 158515135

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;3-fluoro-4-morpholin-4-ylaniline;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;3-fluoro-4-morpholin-4-ylaniline;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 159369415) is N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;3-fluoro-4-morpholin-4-ylaniline;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;3-fluoro-4-morpholin-4-ylaniline;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;3-fluoro-4-morpholin-4-ylaniline;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-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(Nc3ccc(N4CCOCC4)c(F)c3)nc3[nH]ncc23)c1.C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc3c2cnn3C2CCCCO2)c1.Nc1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;3-fluoro-4-morpholin-4-ylaniline;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is LJOANTIEXPKEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O3.C24H22FN7O2.C19H18ClN5O2.C10H13FN2O/c1-2-25(38)32-20-7-5-6-19(16-20)27-22-18-31-37(26-8-3-4-13-40-26)28(22)35-29(34-27)33-21-9-10-24(23(30)17-21)36-11-14-39-15-12-36;1-2-21(33)27-16-5-3-4-15(12-16)22-18-14-26-31-23(18)30-24(29-22)28-17-6-7-20(19(25)13-17)32-8-10-34-11-9-32;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;11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h2,5-7,9-10,16-18,26H,1,3-4,8,11-15H2,(H,32,38)(H,33,34,35);2-7,12-14H,1,8-11H2,(H,27,33)(H2,26,28,29,30,31);2,5-7,10-11,16H,1,3-4,8-9H2,(H,22,26);1-2,7H,3-6,12H2.
What are the key properties of N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;3-fluoro-4-morpholin-4-ylaniline;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;3-fluoro-4-morpholin-4-ylaniline;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 1583.15 g/mol, XLogP of 14.11, 18 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-chloro-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;3-fluoro-4-morpholin-4-ylaniline;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide;N-[3-[6-(3-fluoro-4-morpholin-4-ylanilino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 159369415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).