N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-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-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-(prop-2-enoylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide

C129H109Cl3N24O8 — CID 158005589

IUPACN-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-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-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-(prop-2-enoylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide
SMILESC#CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cnc5[nH]ccc5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3nc(-c4c[nH]c5ccccc45)c4ccccc4n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cc5ccccc5[nH]4)n3)c2)cc1
InChIInChI=1S/C36H32N6O2.C33H27ClN6O2.C32H29ClN6O2.C28H21ClN6O2/c1-42(2)20-8-15-34(43)38-26-18-16-25(17-19-26)36(44)39-27-10-7-9-24(21-27)22-33-40-32-14-6-4-12-29(32)35(41-33)30-23-37-31-13-5-3-11-28(30)31;1-3-40(2)16-8-15-31(41)37-25-12-7-10-23(19-25)33(42)38-24-11-6-9-22(17-24)18-30-36-21-28(34)32(39-30)27-20-35-29-14-5-4-13-26(27)29;1-39(2)16-6-11-30(40)35-24-14-12-22(13-15-24)32(41)36-25-9-5-7-21(17-25)18-29-34-20-26(33)31(38-29)28-19-23-8-3-4-10-27(23)37-28;1-2-25(36)33-21-8-6-18(7-9-21)28(37)34-22-5-3-4-17(12-22)13-24-31-16-23(29)26(35-24)20-14-19-10-11-30-27(19)32-15-20/h3-19,21,23,37H,20,22H2,1-2H3,(H,38,43)(H,39,44);1,4-15,17,19-21,35H,16,18H2,2H3,(H,37,41)(H,38,42);3-15,17,19-20,37H,16,18H2,1-2H3,(H,35,40)(H,36,41);2-12,14-16H,1,13H2,(H,30,32)(H,33,36)(H,34,37)/b2*15-8+;11-6+;
InChIKeyFEGFMNBHZUXJKW-FZZBXHEASA-N
MW2229.81 g/mol
LogP24.63
Rot. Bonds34

About N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-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-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-(prop-2-enoylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide

N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-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-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-(prop-2-enoylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide (PubChem CID 158005589) has the molecular formula C129H109Cl3N24O8 and a molecular weight of 2229.81 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-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-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-(prop-2-enoylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-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-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-(prop-2-enoylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide
PubChem CID158005589
Molecular FormulaC129H109Cl3N24O8
Molecular Weight2229.81 g/mol
Exact Mass2226.79
IUPAC NameN-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-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-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-(prop-2-enoylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide
SMILESC#CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cnc5[nH]ccc5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3nc(-c4c[nH]c5ccccc45)c4ccccc4n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cc5ccccc5[nH]4)n3)c2)cc1
InChIInChI=1S/C36H32N6O2.C33H27ClN6O2.C32H29ClN6O2.C28H21ClN6O2/c1-42(2)20-8-15-34(43)38-26-18-16-25(17-19-26)36(44)39-27-10-7-9-24(21-27)22-33-40-32-14-6-4-12-29(32)35(41-33)30-23-37-31-13-5-3-11-28(30)31;1-3-40(2)16-8-15-31(41)37-25-12-7-10-23(19-25)33(42)38-24-11-6-9-22(17-24)18-30-36-21-28(34)32(39-30)27-20-35-29-14-5-4-13-26(27)29;1-39(2)16-6-11-30(40)35-24-14-12-22(13-15-24)32(41)36-25-9-5-7-21(17-25)18-29-34-20-26(33)31(38-29)28-19-23-8-3-4-10-27(23)37-28;1-2-25(36)33-21-8-6-18(7-9-21)28(37)34-22-5-3-4-17(12-22)13-24-31-16-23(29)26(35-24)20-14-19-10-11-30-27(19)32-15-20/h3-19,21,23,37H,20,22H2,1-2H3,(H,38,43)(H,39,44);1,4-15,17,19-21,35H,16,18H2,2H3,(H,37,41)(H,38,42);3-15,17,19-20,37H,16,18H2,1-2H3,(H,35,40)(H,36,41);2-12,14-16H,1,13H2,(H,30,32)(H,33,36)(H,34,37)/b2*15-8+;11-6+;
InChIKeyFEGFMNBHZUXJKW-FZZBXHEASA-N
XLogP24.63
TPSA421.69 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002229.81
LogP ≤ 524.63
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-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-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-(prop-2-enoylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-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-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-(prop-2-enoylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide?
The IUPAC name of N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-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-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-(prop-2-enoylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide (CID 158005589) is N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-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-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-(prop-2-enoylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-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-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-(prop-2-enoylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide?
The canonical SMILES for N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-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-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-(prop-2-enoylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide is C#CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cnc5[nH]ccc5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3nc(-c4c[nH]c5ccccc45)c4ccccc4n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cc5ccccc5[nH]4)n3)c2)cc1.
What is the InChIKey of N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-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-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-(prop-2-enoylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide?
The InChIKey is FEGFMNBHZUXJKW-FZZBXHEASA-N. The full InChI is InChI=1S/C36H32N6O2.C33H27ClN6O2.C32H29ClN6O2.C28H21ClN6O2/c1-42(2)20-8-15-34(43)38-26-18-16-25(17-19-26)36(44)39-27-10-7-9-24(21-27)22-33-40-32-14-6-4-12-29(32)35(41-33)30-23-37-31-13-5-3-11-28(30)31;1-3-40(2)16-8-15-31(41)37-25-12-7-10-23(19-25)33(42)38-24-11-6-9-22(17-24)18-30-36-21-28(34)32(39-30)27-20-35-29-14-5-4-13-26(27)29;1-39(2)16-6-11-30(40)35-24-14-12-22(13-15-24)32(41)36-25-9-5-7-21(17-25)18-29-34-20-26(33)31(38-29)28-19-23-8-3-4-10-27(23)37-28;1-2-25(36)33-21-8-6-18(7-9-21)28(37)34-22-5-3-4-17(12-22)13-24-31-16-23(29)26(35-24)20-14-19-10-11-30-27(19)32-15-20/h3-19,21,23,37H,20,22H2,1-2H3,(H,38,43)(H,39,44);1,4-15,17,19-21,35H,16,18H2,2H3,(H,37,41)(H,38,42);3-15,17,19-20,37H,16,18H2,1-2H3,(H,35,40)(H,36,41);2-12,14-16H,1,13H2,(H,30,32)(H,33,36)(H,34,37)/b2*15-8+;11-6+;.
What are the key properties of N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-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-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-(prop-2-enoylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide?
N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-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-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-(prop-2-enoylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide has a molecular weight of 2229.81 g/mol, XLogP of 24.63, 34 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(1H-indol-2-yl)pyrimidin-2-yl]methyl]phenyl]-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-[ethynyl(methyl)amino]but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-(prop-2-enoylamino)benzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)quinazolin-2-yl]methyl]phenyl]benzamide is sourced from PubChem (CID 158005589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).