N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide

C98H92Cl2N18O6 — CID 159920608

IUPACN-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1.Cc1ccc(Cc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1.Cc1cnc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C33H31ClN6O2.C33H32N6O2.C32H29ClN6O2/c1-21-10-11-22(18-30-36-20-27(34)32(39-30)26-19-35-28-8-5-4-7-25(26)28)17-29(21)38-33(42)23-12-14-24(15-13-23)37-31(41)9-6-16-40(2)3;1-22-20-35-30(38-32(22)28-21-34-29-11-5-4-10-27(28)29)19-23-8-6-9-26(18-23)37-33(41)24-13-15-25(16-14-24)36-31(40)12-7-17-39(2)3;1-39(2)15-7-14-30(40)36-24-11-6-9-22(18-24)32(41)37-23-10-5-8-21(16-23)17-29-35-20-27(33)31(38-29)26-19-34-28-13-4-3-12-25(26)28/h4-15,17,19-20,35H,16,18H2,1-3H3,(H,37,41)(H,38,42);4-16,18,20-21,34H,17,19H2,1-3H3,(H,36,40)(H,37,41);3-14,16,18-20,34H,15,17H2,1-2H3,(H,36,40)(H,37,41)/b9-6+;12-7+;14-7+
InChIKeyNYIQZQBNCXVULX-LYVSJFIISA-N
MW1688.84 g/mol
LogP18.50
Rot. Bonds27

About N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide

N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide (PubChem CID 159920608) has the molecular formula C98H92Cl2N18O6 and a molecular weight of 1688.84 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide
PubChem CID159920608
Molecular FormulaC98H92Cl2N18O6
Molecular Weight1688.84 g/mol
Exact Mass1686.68
IUPAC NameN-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1.Cc1ccc(Cc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1.Cc1cnc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C33H31ClN6O2.C33H32N6O2.C32H29ClN6O2/c1-21-10-11-22(18-30-36-20-27(34)32(39-30)26-19-35-28-8-5-4-7-25(26)28)17-29(21)38-33(42)23-12-14-24(15-13-23)37-31(41)9-6-16-40(2)3;1-22-20-35-30(38-32(22)28-21-34-29-11-5-4-10-27(28)29)19-23-8-6-9-26(18-23)37-33(41)24-13-15-25(16-14-24)36-31(40)12-7-17-39(2)3;1-39(2)15-7-14-30(40)36-24-11-6-9-22(18-24)32(41)37-23-10-5-8-21(16-23)17-29-35-20-27(33)31(38-29)26-19-34-28-13-4-3-12-25(26)28/h4-15,17,19-20,35H,16,18H2,1-3H3,(H,37,41)(H,38,42);4-16,18,20-21,34H,17,19H2,1-3H3,(H,36,40)(H,37,41);3-14,16,18-20,34H,15,17H2,1-2H3,(H,36,40)(H,37,41)/b9-6+;12-7+;14-7+
InChIKeyNYIQZQBNCXVULX-LYVSJFIISA-N
XLogP18.50
TPSA309.03 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001688.84
LogP ≤ 518.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide with MolForge

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Related Compounds

4-(buta-1,3-dien-2-ylamino)-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]benzamide
CID 162158952
N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 157093608
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 74221538
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 74221473
N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide
CID 123303314
4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 123212519
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide;methylsulfanylmethane
CID 163403839
(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]pent-2-enamide;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]benzamide;3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[3-[[5-chloro-4-(1-methylindol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 157142094
N-[(3R)-7-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptan-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 154953380
(E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 170699203
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 122534345
N-[(1R,5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 118034087

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide?
The IUPAC name of N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide (CID 159920608) is N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide.
What is the SMILES notation for N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide?
The canonical SMILES for N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide is CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1.Cc1ccc(Cc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1.Cc1cnc(Cc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12.
What is the InChIKey of N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide?
The InChIKey is NYIQZQBNCXVULX-LYVSJFIISA-N. The full InChI is InChI=1S/C33H31ClN6O2.C33H32N6O2.C32H29ClN6O2/c1-21-10-11-22(18-30-36-20-27(34)32(39-30)26-19-35-28-8-5-4-7-25(26)28)17-29(21)38-33(42)23-12-14-24(15-13-23)37-31(41)9-6-16-40(2)3;1-22-20-35-30(38-32(22)28-21-34-29-11-5-4-10-27(28)29)19-23-8-6-9-26(18-23)37-33(41)24-13-15-25(16-14-24)36-31(40)12-7-17-39(2)3;1-39(2)15-7-14-30(40)36-24-11-6-9-22(18-24)32(41)37-23-10-5-8-21(16-23)17-29-35-20-27(33)31(38-29)26-19-34-28-13-4-3-12-25(26)28/h4-15,17,19-20,35H,16,18H2,1-3H3,(H,37,41)(H,38,42);4-16,18,20-21,34H,17,19H2,1-3H3,(H,36,40)(H,37,41);3-14,16,18-20,34H,15,17H2,1-2H3,(H,36,40)(H,37,41)/b9-6+;12-7+;14-7+.
What are the key properties of N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide?
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide has a molecular weight of 1688.84 g/mol, XLogP of 18.50, 27 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 159920608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).