3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[1-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide;N-[4-[1-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide

C128H121Cl4N25O6 — CID 157052854

IUPAC3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[1-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide;N-[4-[1-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=C)Nc2cccc(Cc3ncc(Cl)c(-c4ccnc(N5CCN(C)CC5)c4)n3)c2)cc1.C=CC(=O)Nc1ccc(C(=C)Nc2cccc(Cc3ncc(Cl)c(-c4ccnc(N5CCNCC5)c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Cc1ccc(NC(=O)c2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2ccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc2)cc1
InChIInChI=1S/C33H30ClN5O2.C32H32ClN7O.C32H29ClN6O2.C31H30ClN7O/c1-39(2)16-6-9-26(40)18-22-12-14-25(15-13-22)37-33(41)24-8-5-7-23(17-24)19-31-36-21-29(34)32(38-31)28-20-35-30-11-4-3-10-27(28)30;1-4-31(41)37-26-10-8-24(9-11-26)22(2)36-27-7-5-6-23(18-27)19-29-35-21-28(33)32(38-29)25-12-13-34-30(20-25)40-16-14-39(3)15-17-40;1-39(2)17-5-8-30(40)36-23-15-11-22(12-16-23)32(41)37-24-13-9-21(10-14-24)18-29-35-20-27(33)31(38-29)26-19-34-28-7-4-3-6-25(26)28;1-3-30(40)37-25-9-7-23(8-10-25)21(2)36-26-6-4-5-22(17-26)18-28-35-20-27(32)31(38-28)24-11-12-34-29(19-24)39-15-13-33-14-16-39/h3-15,17,20-21,35H,16,18-19H2,1-2H3,(H,37,41);4-13,18,20-21,36H,1-2,14-17,19H2,3H3,(H,37,41);3-16,19-20,34H,17-18H2,1-2H3,(H,36,40)(H,37,41);3-12,17,19-20,33,36H,1-2,13-16,18H2,(H,37,40)/b9-6+;;8-5+;
InChIKeyAAKHXOOOFAJHLO-AJQJZGIPSA-N
MW2247.36 g/mol
LogP23.67
Rot. Bonds37

About 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[1-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide;N-[4-[1-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide

3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[1-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide;N-[4-[1-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide (PubChem CID 157052854) has the molecular formula C128H121Cl4N25O6 and a molecular weight of 2247.36 g/mol. Its IUPAC name is 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[1-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide;N-[4-[1-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[1-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide;N-[4-[1-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide
PubChem CID157052854
Molecular FormulaC128H121Cl4N25O6
Molecular Weight2247.36 g/mol
Exact Mass2243.87
IUPAC Name3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[1-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide;N-[4-[1-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=C)Nc2cccc(Cc3ncc(Cl)c(-c4ccnc(N5CCN(C)CC5)c4)n3)c2)cc1.C=CC(=O)Nc1ccc(C(=C)Nc2cccc(Cc3ncc(Cl)c(-c4ccnc(N5CCNCC5)c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Cc1ccc(NC(=O)c2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2ccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc2)cc1
InChIInChI=1S/C33H30ClN5O2.C32H32ClN7O.C32H29ClN6O2.C31H30ClN7O/c1-39(2)16-6-9-26(40)18-22-12-14-25(15-13-22)37-33(41)24-8-5-7-23(17-24)19-31-36-21-29(34)32(38-31)28-20-35-30-11-4-3-10-27(28)30;1-4-31(41)37-26-10-8-24(9-11-26)22(2)36-27-7-5-6-23(18-27)19-29-35-21-28(33)32(38-29)25-12-13-34-30(20-25)40-16-14-39(3)15-17-40;1-39(2)17-5-8-30(40)36-23-15-11-22(12-16-23)32(41)37-24-13-9-21(10-14-24)18-29-35-20-27(33)31(38-29)26-19-34-28-7-4-3-6-25(26)28;1-3-30(40)37-25-9-7-23(8-10-25)21(2)36-26-6-4-5-22(17-26)18-28-35-20-27(32)31(38-28)24-11-12-34-29(19-24)39-15-13-33-14-16-39/h3-15,17,20-21,35H,16,18-19H2,1-2H3,(H,37,41);4-13,18,20-21,36H,1-2,14-17,19H2,3H3,(H,37,41);3-16,19-20,34H,17-18H2,1-2H3,(H,36,40)(H,37,41);3-12,17,19-20,33,36H,1-2,13-16,18H2,(H,37,40)/b9-6+;;8-5+;
InChIKeyAAKHXOOOFAJHLO-AJQJZGIPSA-N
XLogP23.67
TPSA375.34 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds37
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002247.36
LogP ≤ 523.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[1-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide;N-[4-[1-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

Thz1
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Thz531
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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-[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
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 91754660
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025416
(S,E)-N-(4-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 118033814
N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 124134227
[4-[4-(4-chlorophenyl)-5-phenyl-pyrimidin-2-yl]-4,9-diazaspiro[5.5]undecan-9-yl]-(1H-indol-5-yl)methanone
CID 129901200
N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-3-enoyl]amino]benzamide
CID 168286783
US9796741, cmp No. 164
CID 118323701
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indol-1-yl)acetyl)-N-(3-(3-chloropyridin-4-yl)-2-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 126643193

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[1-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide;N-[4-[1-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide?
The IUPAC name of 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[1-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide;N-[4-[1-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide (CID 157052854) is 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[1-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide;N-[4-[1-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[1-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide;N-[4-[1-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide?
The canonical SMILES for 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[1-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide;N-[4-[1-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=C)Nc2cccc(Cc3ncc(Cl)c(-c4ccnc(N5CCN(C)CC5)c4)n3)c2)cc1.C=CC(=O)Nc1ccc(C(=C)Nc2cccc(Cc3ncc(Cl)c(-c4ccnc(N5CCNCC5)c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Cc1ccc(NC(=O)c2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2ccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc2)cc1.
What is the InChIKey of 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[1-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide;N-[4-[1-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide?
The InChIKey is AAKHXOOOFAJHLO-AJQJZGIPSA-N. The full InChI is InChI=1S/C33H30ClN5O2.C32H32ClN7O.C32H29ClN6O2.C31H30ClN7O/c1-39(2)16-6-9-26(40)18-22-12-14-25(15-13-22)37-33(41)24-8-5-7-23(17-24)19-31-36-21-29(34)32(38-31)28-20-35-30-11-4-3-10-27(28)30;1-4-31(41)37-26-10-8-24(9-11-26)22(2)36-27-7-5-6-23(18-27)19-29-35-21-28(33)32(38-29)25-12-13-34-30(20-25)40-16-14-39(3)15-17-40;1-39(2)17-5-8-30(40)36-23-15-11-22(12-16-23)32(41)37-24-13-9-21(10-14-24)18-29-35-20-27(33)31(38-29)26-19-34-28-7-4-3-6-25(26)28;1-3-30(40)37-25-9-7-23(8-10-25)21(2)36-26-6-4-5-22(17-26)18-28-35-20-27(32)31(38-28)24-11-12-34-29(19-24)39-15-13-33-14-16-39/h3-15,17,20-21,35H,16,18-19H2,1-2H3,(H,37,41);4-13,18,20-21,36H,1-2,14-17,19H2,3H3,(H,37,41);3-16,19-20,34H,17-18H2,1-2H3,(H,36,40)(H,37,41);3-12,17,19-20,33,36H,1-2,13-16,18H2,(H,37,40)/b9-6+;;8-5+;.
What are the key properties of 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[1-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide;N-[4-[1-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide?
3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[1-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide;N-[4-[1-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide has a molecular weight of 2247.36 g/mol, XLogP of 23.67, 37 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]-N-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]benzamide;N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-[1-[3-[[5-chloro-4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide;N-[4-[1-[3-[[5-chloro-4-(2-piperazin-1-yl-4-pyridinyl)pyrimidin-2-yl]methyl]anilino]ethenyl]phenyl]prop-2-enamide is sourced from PubChem (CID 157052854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).