2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone

C113H107N17O6 — CID 157291520

IUPAC2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCC(N(c2ccccc2)c2ncc(C(=O)Cc3cc(-c4ccccc4)ccc3N)cn2)CC1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cnc(CC2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1
InChIInChI=1S/C40H38N6O2.C39H36N6O2.C34H33N5O2/c1-27-35(34-14-8-9-15-37(34)44-27)24-39(48)45-20-18-33(19-21-45)46(32-12-6-3-7-13-32)40-42-25-31(26-43-40)38(47)23-30-22-29(16-17-36(30)41)28-10-4-2-5-11-28;40-35-16-15-28(27-9-3-1-4-10-27)21-29(35)22-37(46)31-25-42-39(43-26-31)45(32-11-5-2-6-12-32)33-17-19-44(20-18-33)38(47)23-30-24-41-36-14-8-7-13-34(30)36;35-30-11-10-25(24-6-2-1-3-7-24)17-26(30)18-32(40)28-21-37-33(38-22-28)16-23-12-14-39(15-13-23)34(41)19-27-20-36-31-9-5-4-8-29(27)31/h2-17,22,25-26,33,44H,18-21,23-24,41H2,1H3;1-16,21,24-26,33,41H,17-20,22-23,40H2;1-11,17,20-23,36H,12-16,18-19,35H2
InChIKeyBAVZPGDTCCAJAX-UHFFFAOYSA-N
MW1799.21 g/mol
LogP19.97
Rot. Bonds26

About 2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone

2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone (PubChem CID 157291520) has the molecular formula C113H107N17O6 and a molecular weight of 1799.21 g/mol. Its IUPAC name is 2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone
PubChem CID157291520
Molecular FormulaC113H107N17O6
Molecular Weight1799.21 g/mol
Exact Mass1797.86
IUPAC Name2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCC(N(c2ccccc2)c2ncc(C(=O)Cc3cc(-c4ccccc4)ccc3N)cn2)CC1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cnc(CC2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1
InChIInChI=1S/C40H38N6O2.C39H36N6O2.C34H33N5O2/c1-27-35(34-14-8-9-15-37(34)44-27)24-39(48)45-20-18-33(19-21-45)46(32-12-6-3-7-13-32)40-42-25-31(26-43-40)38(47)23-30-22-29(16-17-36(30)41)28-10-4-2-5-11-28;40-35-16-15-28(27-9-3-1-4-10-27)21-29(35)22-37(46)31-25-42-39(43-26-31)45(32-11-5-2-6-12-32)33-17-19-44(20-18-33)38(47)23-30-24-41-36-14-8-7-13-34(30)36;35-30-11-10-25(24-6-2-1-3-7-24)17-26(30)18-32(40)28-21-37-33(38-22-28)16-23-12-14-39(15-13-23)34(41)19-27-20-36-31-9-5-4-8-29(27)31/h2-17,22,25-26,33,44H,18-21,23-24,41H2,1H3;1-16,21,24-26,33,41H,17-20,22-23,40H2;1-11,17,20-23,36H,12-16,18-19,35H2
InChIKeyBAVZPGDTCCAJAX-UHFFFAOYSA-N
XLogP19.97
TPSA321.39 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001799.21
LogP ≤ 519.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone with MolForge

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Related Compounds

3-[6-[9-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]-3,9-diazaspiro[5.5]undecan-3-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166628
3-[6-[4-[[4-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166675
3-[6-[4-[2-[3-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166712
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166727
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-1-methyl-2-[4-(7-methyl-[1,8]naphthyridin-4-yl)-butylamino]-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 44380236
1-(7-Aza-bicyclo[2.2.1]hept-7-yl)-2-(2-(3,5-dimethyl-phenyl)-3-{(S)-1-methyl-2-[3-(7-methyl-[1,8]naphthyridin-4-yl)-propylamino]-ethyl}-1H-indol-5-yl)-2-methyl-propan-1-one
CID 44380146
2-(1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683657
2-(5-methyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683666
2-(2,5-dimethyl-1H-indol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683678
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indol-1-yl)acetyl)-4-fluoro-N-(4-phenylbutyl) pyrrolidine-2-carboxamide
CID 126642782
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indol-1-yl)acetyl)-4-fluoro-N-(3-phenylpropyl) pyrrolidine-2-carboxamide
CID 126643143
US10822352, Comp No. 482
CID 139310386

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone?
The IUPAC name of 2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone (CID 157291520) is 2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone?
The canonical SMILES for 2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone is Cc1[nH]c2ccccc2c1CC(=O)N1CCC(N(c2ccccc2)c2ncc(C(=O)Cc3cc(-c4ccccc4)ccc3N)cn2)CC1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cnc(CC2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.
What is the InChIKey of 2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone?
The InChIKey is BAVZPGDTCCAJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N6O2.C39H36N6O2.C34H33N5O2/c1-27-35(34-14-8-9-15-37(34)44-27)24-39(48)45-20-18-33(19-21-45)46(32-12-6-3-7-13-32)40-42-25-31(26-43-40)38(47)23-30-22-29(16-17-36(30)41)28-10-4-2-5-11-28;40-35-16-15-28(27-9-3-1-4-10-27)21-29(35)22-37(46)31-25-42-39(43-26-31)45(32-11-5-2-6-12-32)33-17-19-44(20-18-33)38(47)23-30-24-41-36-14-8-7-13-34(30)36;35-30-11-10-25(24-6-2-1-3-7-24)17-26(30)18-32(40)28-21-37-33(38-22-28)16-23-12-14-39(15-13-23)34(41)19-27-20-36-31-9-5-4-8-29(27)31/h2-17,22,25-26,33,44H,18-21,23-24,41H2,1H3;1-16,21,24-26,33,41H,17-20,22-23,40H2;1-11,17,20-23,36H,12-16,18-19,35H2.
What are the key properties of 2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone?
2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone has a molecular weight of 1799.21 g/mol, XLogP of 19.97, 26 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone;2-(2-amino-5-phenylphenyl)-1-[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 157291520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).