1-[[4-[4-amino-1-(1-formylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-dihydroindole-4-carbonitrile;1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;prop-1-ene

C59H60F3N15O2 — CID 144748148

IUPAC1-[[4-[4-amino-1-(1-formylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-dihydroindole-4-carbonitrile;1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;prop-1-ene
SMILESC=CC.C=CC(=O)N1CCCC(n2nc(-c3ccc(CN4CCc5cc(C(F)(F)F)ccc54)cc3)c3c(N)ncnc32)C1.N#Cc1cccc2c1CCN2Cc1ccc(-c2nn(C3CCCN(C=O)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C29H28F3N7O.C27H26N8O.C3H6/c1-2-24(40)38-12-3-4-22(16-38)39-28-25(27(33)34-17-35-28)26(36-39)19-7-5-18(6-8-19)15-37-13-11-20-14-21(29(30,31)32)9-10-23(20)37;28-13-20-3-1-5-23-22(20)10-12-34(23)14-18-6-8-19(9-7-18)25-24-26(29)30-16-31-27(24)35(32-25)21-4-2-11-33(15-21)17-36;1-3-2/h2,5-10,14,17,22H,1,3-4,11-13,15-16H2,(H2,33,34,35);1,3,5-9,16-17,21H,2,4,10-12,14-15H2,(H2,29,30,31);3H,1H2,2H3
InChIKeyLDUWHTIBUYVDDT-UHFFFAOYSA-N
MW1068.23 g/mol
LogP9.50
Rot. Bonds10

About 1-[[4-[4-amino-1-(1-formylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-dihydroindole-4-carbonitrile;1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;prop-1-ene

1-[[4-[4-amino-1-(1-formylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-dihydroindole-4-carbonitrile;1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;prop-1-ene (PubChem CID 144748148) has the molecular formula C59H60F3N15O2 and a molecular weight of 1068.23 g/mol. Its IUPAC name is 1-[[4-[4-amino-1-(1-formylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-dihydroindole-4-carbonitrile;1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;prop-1-ene.

Molecular Properties

Compound Name1-[[4-[4-amino-1-(1-formylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-dihydroindole-4-carbonitrile;1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;prop-1-ene
PubChem CID144748148
Molecular FormulaC59H60F3N15O2
Molecular Weight1068.23 g/mol
Exact Mass1067.50
IUPAC Name1-[[4-[4-amino-1-(1-formylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-dihydroindole-4-carbonitrile;1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;prop-1-ene
SMILESC=CC.C=CC(=O)N1CCCC(n2nc(-c3ccc(CN4CCc5cc(C(F)(F)F)ccc54)cc3)c3c(N)ncnc32)C1.N#Cc1cccc2c1CCN2Cc1ccc(-c2nn(C3CCCN(C=O)C3)c3ncnc(N)c23)cc1
InChIInChI=1S/C29H28F3N7O.C27H26N8O.C3H6/c1-2-24(40)38-12-3-4-22(16-38)39-28-25(27(33)34-17-35-28)26(36-39)19-7-5-18(6-8-19)15-37-13-11-20-14-21(29(30,31)32)9-10-23(20)37;28-13-20-3-1-5-23-22(20)10-12-34(23)14-18-6-8-19(9-7-18)25-24-26(29)30-16-31-27(24)35(32-25)21-4-2-11-33(15-21)17-36;1-3-2/h2,5-10,14,17,22H,1,3-4,11-13,15-16H2,(H2,33,34,35);1,3,5-9,16-17,21H,2,4,10-12,14-15H2,(H2,29,30,31);3H,1H2,2H3
InChIKeyLDUWHTIBUYVDDT-UHFFFAOYSA-N
XLogP9.50
TPSA210.13 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.23
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[[4-[4-amino-1-(1-formylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-dihydroindole-4-carbonitrile;1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;prop-1-ene with MolForge

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Related Compounds

1-[4-[4-amino-1-[(3R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71043191
1-[4-[4-Amino-1-[1-(2-cyano-4,4-dimethylpent-2-enoyl)piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 77867832
1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 86290769
1-[3-[4-Amino-3-[4-[[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 86290950
1-[[2-[5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-4-(4-fluorophenyl)-1H-indol-7-yl]methyl]-3-[5-[3-[4-(3-fluorophenyl)-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-methylurea
CID 137087771
1-[2-[4-[[5-[[4-(1-Benzoyl-7-cyano-2,3-dihydroindol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-2-fluorophenyl]acetyl]-5-[2-[(1-propylpyrazol-4-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
CID 145344027
1-(5-amino-1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethanone;6-chloro-N-(2,6-dimethylphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-3-amine;1-[5-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3-dihydroisoindol-2-yl]ethanone
CID 157135988
3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one
CID 157266128
3-[4-[4-Amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,6-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-methyl-5-(trifluoromethyl)phenyl]propan-1-one
CID 157266132
3-[4-Amino-3-[4-[3-(5-fluoro-2-methylphenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,4-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(4-fluoro-2-methylphenyl)propan-1-one
CID 157361627
(3R)-3-[4-amino-3-[4-[3-(5-fluoro-2-methylphenyl)-3-oxopropyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonitrile;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,4-dimethylphenyl)propan-1-one;3-[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(4-fluoro-2-methylphenyl)propan-1-one
CID 157361632
3-[4-[4-Amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(4-fluorophenyl)propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]propan-1-one;3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2-methylphenyl)propan-1-one
CID 157603985

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-amino-1-(1-formylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-dihydroindole-4-carbonitrile;1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;prop-1-ene?
The IUPAC name of 1-[[4-[4-amino-1-(1-formylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-dihydroindole-4-carbonitrile;1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;prop-1-ene (CID 144748148) is 1-[[4-[4-amino-1-(1-formylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-dihydroindole-4-carbonitrile;1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;prop-1-ene.
What is the SMILES notation for 1-[[4-[4-amino-1-(1-formylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-dihydroindole-4-carbonitrile;1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;prop-1-ene?
The canonical SMILES for 1-[[4-[4-amino-1-(1-formylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-dihydroindole-4-carbonitrile;1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;prop-1-ene is C=CC.C=CC(=O)N1CCCC(n2nc(-c3ccc(CN4CCc5cc(C(F)(F)F)ccc54)cc3)c3c(N)ncnc32)C1.N#Cc1cccc2c1CCN2Cc1ccc(-c2nn(C3CCCN(C=O)C3)c3ncnc(N)c23)cc1.
What is the InChIKey of 1-[[4-[4-amino-1-(1-formylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-dihydroindole-4-carbonitrile;1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;prop-1-ene?
The InChIKey is LDUWHTIBUYVDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O.C27H26N8O.C3H6/c1-2-24(40)38-12-3-4-22(16-38)39-28-25(27(33)34-17-35-28)26(36-39)19-7-5-18(6-8-19)15-37-13-11-20-14-21(29(30,31)32)9-10-23(20)37;28-13-20-3-1-5-23-22(20)10-12-34(23)14-18-6-8-19(9-7-18)25-24-26(29)30-16-31-27(24)35(32-25)21-4-2-11-33(15-21)17-36;1-3-2/h2,5-10,14,17,22H,1,3-4,11-13,15-16H2,(H2,33,34,35);1,3,5-9,16-17,21H,2,4,10-12,14-15H2,(H2,29,30,31);3H,1H2,2H3.
What are the key properties of 1-[[4-[4-amino-1-(1-formylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-dihydroindole-4-carbonitrile;1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;prop-1-ene?
1-[[4-[4-amino-1-(1-formylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-dihydroindole-4-carbonitrile;1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;prop-1-ene has a molecular weight of 1068.23 g/mol, XLogP of 9.50, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-amino-1-(1-formylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,3-dihydroindole-4-carbonitrile;1-[3-[4-amino-3-[4-[[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;prop-1-ene is sourced from PubChem (CID 144748148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).