2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate

C107H105N19O9 — CID 158179832

IUPAC2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.Nc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.O=C(O)c1cnc(N(c2ccccc2)C2CCN(C(=O)CC3=CNC4C=CC=CC34)CC2)nc1
InChIInChI=1S/C43H43N7O4.C38H35N7O2.C26H27N5O3/c1-43(2,3)54-42(53)48-37-19-18-30(29-12-6-4-7-13-29)24-38(37)47-40(52)32-27-45-41(46-28-32)50(33-14-8-5-9-15-33)34-20-22-49(23-21-34)39(51)25-31-26-44-36-17-11-10-16-35(31)36;39-33-16-15-27(26-9-3-1-4-10-26)21-35(33)43-37(47)29-24-41-38(42-25-29)45(30-11-5-2-6-12-30)31-17-19-44(20-18-31)36(46)22-28-23-40-34-14-8-7-13-32(28)34;32-24(14-18-15-27-23-9-5-4-8-22(18)23)30-12-10-21(11-13-30)31(20-6-2-1-3-7-20)26-28-16-19(17-29-26)25(33)34/h4-19,24,26-28,34,44H,20-23,25H2,1-3H3,(H,47,52)(H,48,53);1-16,21,23-25,31,40H,17-20,22,39H2,(H,43,47);1-9,15-17,21-23,27H,10-14H2,(H,33,34)
InChIKeyFYLITAMZGXBEIN-UHFFFAOYSA-N
MW1801.14 g/mol
LogP18.72
Rot. Bonds23

About 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate

2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate (PubChem CID 158179832) has the molecular formula C107H105N19O9 and a molecular weight of 1801.14 g/mol. Its IUPAC name is 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate.

Molecular Properties

Compound Name2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate
PubChem CID158179832
Molecular FormulaC107H105N19O9
Molecular Weight1801.14 g/mol
Exact Mass1799.83
IUPAC Name2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.Nc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.O=C(O)c1cnc(N(c2ccccc2)C2CCN(C(=O)CC3=CNC4C=CC=CC34)CC2)nc1
InChIInChI=1S/C43H43N7O4.C38H35N7O2.C26H27N5O3/c1-43(2,3)54-42(53)48-37-19-18-30(29-12-6-4-7-13-29)24-38(37)47-40(52)32-27-45-41(46-28-32)50(33-14-8-5-9-15-33)34-20-22-49(23-21-34)39(51)25-31-26-44-36-17-11-10-16-35(31)36;39-33-16-15-27(26-9-3-1-4-10-26)21-35(33)43-37(47)29-24-41-38(42-25-29)45(30-11-5-2-6-12-30)31-17-19-44(20-18-31)36(46)22-28-23-40-34-14-8-7-13-32(28)34;32-24(14-18-15-27-23-9-5-4-8-22(18)23)30-12-10-21(11-13-30)31(20-6-2-1-3-7-20)26-28-16-19(17-29-26)25(33)34/h4-19,24,26-28,34,44H,20-23,25H2,1-3H3,(H,47,52)(H,48,53);1-16,21,23-25,31,40H,17-20,22,39H2,(H,43,47);1-9,15-17,21-23,27H,10-14H2,(H,33,34)
InChIKeyFYLITAMZGXBEIN-UHFFFAOYSA-N
XLogP18.72
TPSA351.45 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001801.14
LogP ≤ 518.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate with MolForge

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Related Compounds

N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide
CID 121403598
N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]amino]pyrimidine-5-carboxamide
CID 121405093
N-(2-amino-5-phenylphenyl)-2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-methylamino]pyrimidine-5-carboxamide
CID 121405103
N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide
CID 121405178
dicesium;aniline;2-chloro-4-(trifluoromethyl)pyrimidine;hydride;methane;(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;oxido formate;N-phenyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 157087541
Tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
CID 157177299
dicesium;aniline;2-chloro-4-(trifluoromethyl)pyrimidine;hydride;methanol;(2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoic acid;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;methyl (2S)-2-[[2-[2-(methylamino)pyrimidin-4-yl]-1H-indole-5-carbonyl]amino]-3-(N-[4-(trifluoromethyl)pyrimidin-2-yl]anilino)propanoate;oxido formate;N-phenyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 158659577
tert-butyl (3S)-3-[[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamoyl]-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 58026642
methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(3H-benzimidazole-5-carbonylamino)butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(6-piperazin-1-ylpyridine-3-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoate;methyl 2-[[3-(1-aminoethenyl)phenyl]methyl]-3-(quinoline-6-carbonylamino)butanoate
CID 90931687
tert-butyl N-[2-[[2-(N-[1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate
CID 121403599
N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]-1-[2-[1-[[3-[4-(propan-2-ylcarbamoyl)cyclohexyl]-2-(pyridine-3-carbonylamino)benzimidazol-5-yl]methyl]piperidin-4-yl]propan-2-yloxy]pyridin-1-ium-4-carboxamide
CID 124011536
tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate
CID 132265880

Frequently Asked Questions

What is the IUPAC name of 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?
The IUPAC name of 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate (CID 158179832) is 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate.
What is the SMILES notation for 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?
The canonical SMILES for 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.Nc1ccc(-c2ccccc2)cc1NC(=O)c1cnc(N(c2ccccc2)C2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.O=C(O)c1cnc(N(c2ccccc2)C2CCN(C(=O)CC3=CNC4C=CC=CC34)CC2)nc1.
What is the InChIKey of 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?
The InChIKey is FYLITAMZGXBEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N7O4.C38H35N7O2.C26H27N5O3/c1-43(2,3)54-42(53)48-37-19-18-30(29-12-6-4-7-13-29)24-38(37)47-40(52)32-27-45-41(46-28-32)50(33-14-8-5-9-15-33)34-20-22-49(23-21-34)39(51)25-31-26-44-36-17-11-10-16-35(31)36;39-33-16-15-27(26-9-3-1-4-10-26)21-35(33)43-37(47)29-24-41-38(42-25-29)45(30-11-5-2-6-12-30)31-17-19-44(20-18-31)36(46)22-28-23-40-34-14-8-7-13-32(28)34;32-24(14-18-15-27-23-9-5-4-8-22(18)23)30-12-10-21(11-13-30)31(20-6-2-1-3-7-20)26-28-16-19(17-29-26)25(33)34/h4-19,24,26-28,34,44H,20-23,25H2,1-3H3,(H,47,52)(H,48,53);1-16,21,23-25,31,40H,17-20,22,39H2,(H,43,47);1-9,15-17,21-23,27H,10-14H2,(H,33,34).
What are the key properties of 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate?
2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate has a molecular weight of 1801.14 g/mol, XLogP of 18.72, 23 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[1-[2-(3a,7a-dihydro-1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxylic acid;N-(2-amino-5-phenylphenyl)-2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carboxamide;tert-butyl N-[2-[[2-(N-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]anilino)pyrimidine-5-carbonyl]amino]-4-phenylphenyl]carbamate is sourced from PubChem (CID 158179832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).