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-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-6-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

C159H149Cl5N36O10 — CID 159817256

About 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-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-6-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

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-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-6-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 (PubChem CID 159817256) has the molecular formula C159H149Cl5N36O10 and a molecular weight of 2901.45 g/mol. Its IUPAC name is 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-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-6-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.

Molecular Properties

• Compound Name: 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-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-6-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
• PubChem CID: 159817256
• Molecular Formula: C159H149Cl5N36O10
• Molecular Weight: 2901.45 g/mol
• Exact Mass: 2897.07
• IUPAC Name: 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-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-6-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
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cc5ccccc5n4C)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccc5c(ccn5C)c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccc5ccn(C)c5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccc5ccn(C)c5n4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cccc5c4ccn5C)n3)c2)cc1
• InChI: InChI=1S/4C32H30ClN7O2.C31H29ClN8O2/c1-39(2)17-6-11-29(41)35-22-14-12-21(13-15-22)31(42)36-23-7-4-8-24(19-23)37-32-34-20-27(33)30(38-32)26-9-5-10-28-25(26)16-18-40(28)3;1-39(2)16-5-8-29(41)35-24-12-9-21(10-13-24)31(42)36-25-6-4-7-26(19-25)37-32-34-20-27(33)30(38-32)23-11-14-28-22(18-23)15-17-40(28)3;1-39(2)16-5-8-29(41)35-24-13-11-22(12-14-24)31(42)36-25-6-4-7-26(19-25)37-32-34-20-27(33)30(38-32)23-10-9-21-15-17-40(3)28(21)18-23;1-39(2)17-7-12-29(41)35-23-15-13-21(14-16-23)31(42)36-24-9-6-10-25(19-24)37-32-34-20-26(33)30(38-32)28-18-22-8-4-5-11-27(22)40(28)3;1-39(2)16-5-8-27(41)34-22-12-9-21(10-13-22)30(42)35-23-6-4-7-24(18-23)36-31-33-19-25(32)28(38-31)26-14-11-20-15-17-40(3)29(20)37-26/h4-16,18-20H,17H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38);2*4-15,17-20H,16H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38);4-16,18-20H,17H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38);4-15,17-19H,16H2,1-3H3,(H,34,41)(H,35,42)(H,33,36,38)/b11-6+;2*8-5+;12-7+;8-5+
• InChIKey: NLTREQFASWUOSM-GIJKJCADSA-N
• XLogP: 31.10
• TPSA: 533.79 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 36
• Rotatable Bonds: 45
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2901.45
LogP ≤ 5	31.10
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-6-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?

The IUPAC name of 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-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-6-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 159817256) is 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-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-6-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.

What is the SMILES notation for 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-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-6-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?

The canonical SMILES for 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-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-6-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 is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cc5ccccc5n4C)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccc5c(ccn5C)c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccc5ccn(C)c5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccc5ccn(C)c5n4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cccc5c4ccn5C)n3)c2)cc1.

What is the InChIKey of 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-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-6-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?

The InChIKey is NLTREQFASWUOSM-GIJKJCADSA-N. The full InChI is InChI=1S/4C32H30ClN7O2.C31H29ClN8O2/c1-39(2)17-6-11-29(41)35-22-14-12-21(13-15-22)31(42)36-23-7-4-8-24(19-23)37-32-34-20-27(33)30(38-32)26-9-5-10-28-25(26)16-18-40(28)3;1-39(2)16-5-8-29(41)35-24-12-9-21(10-13-24)31(42)36-25-6-4-7-26(19-25)37-32-34-20-27(33)30(38-32)23-11-14-28-22(18-23)15-17-40(28)3;1-39(2)16-5-8-29(41)35-24-13-11-22(12-14-24)31(42)36-25-6-4-7-26(19-25)37-32-34-20-27(33)30(38-32)23-10-9-21-15-17-40(3)28(21)18-23;1-39(2)17-7-12-29(41)35-23-15-13-21(14-16-23)31(42)36-24-9-6-10-25(19-24)37-32-34-20-26(33)30(38-32)28-18-22-8-4-5-11-27(22)40(28)3;1-39(2)16-5-8-27(41)34-22-12-9-21(10-13-22)30(42)35-23-6-4-7-24(18-23)36-31-33-19-25(32)28(38-31)26-14-11-20-15-17-40(3)29(20)37-26/h4-16,18-20H,17H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38);2*4-15,17-20H,16H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38);4-16,18-20H,17H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38);4-15,17-19H,16H2,1-3H3,(H,34,41)(H,35,42)(H,33,36,38)/b11-6+;2*8-5+;12-7+;8-5+.

What are the key properties of 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-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-6-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?

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-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-6-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 has a molecular weight of 2901.45 g/mol, XLogP of 31.10, 45 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 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-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-6-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 is sourced from PubChem (CID 159817256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).