(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide

C124H134Cl4N26O8 — CID 157113207

About (E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 157113207) has the molecular formula C124H134Cl4N26O8 and a molecular weight of 2258.42 g/mol. Its IUPAC name is (E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 157113207
• Molecular Formula: C124H134Cl4N26O8
• Molecular Weight: 2258.42 g/mol
• Exact Mass: 2254.96
• IUPAC Name: (E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c1.Cc1cc(C(=O)N2CCCC(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)ccc1NC(=O)/C=C/CN(C)C.Cc1cc(NC(=O)/C=C/CN(C)C)ccc1C(=O)N1CCCC(Cc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
• InChI: InChI=1S/2C32H35ClN6O2.2C30H32ClN7O2/c1-21-16-23(36-30(40)11-7-14-38(2)3)12-13-24(21)32(41)39-15-6-8-22(20-39)17-29-35-19-27(33)31(37-29)26-18-34-28-10-5-4-9-25(26)28;1-21-16-23(12-13-27(21)36-30(40)11-7-14-38(2)3)32(41)39-15-6-8-22(20-39)17-29-35-19-26(33)31(37-29)25-18-34-28-10-5-4-9-24(25)28;2*1-37(2)14-7-13-27(39)34-21-9-5-8-20(16-21)29(40)38-15-6-10-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-12-4-3-11-23(24)26/h2*4-5,7,9-13,16,18-19,22,34H,6,8,14-15,17,20H2,1-3H3,(H,36,40);2*3-5,7-9,11-13,16-18,22,32H,6,10,14-15,19H2,1-2H3,(H,34,39)(H,33,35,36)/b2*11-7+;2*13-7+/t;;22-;/m..1./s1
• InChIKey: AHBZGFJBBKPRHE-KLNUMTIGSA-N
• XLogP: 21.58
• TPSA: 400.94 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2258.42
LogP ≤ 5	21.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide (CID 157113207) is (E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c1.Cc1cc(C(=O)N2CCCC(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)ccc1NC(=O)/C=C/CN(C)C.Cc1cc(NC(=O)/C=C/CN(C)C)ccc1C(=O)N1CCCC(Cc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.

What is the InChIKey of (E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is AHBZGFJBBKPRHE-KLNUMTIGSA-N. The full InChI is InChI=1S/2C32H35ClN6O2.2C30H32ClN7O2/c1-21-16-23(36-30(40)11-7-14-38(2)3)12-13-24(21)32(41)39-15-6-8-22(20-39)17-29-35-19-27(33)31(37-29)26-18-34-28-10-5-4-9-25(26)28;1-21-16-23(12-13-27(21)36-30(40)11-7-14-38(2)3)32(41)39-15-6-8-22(20-39)17-29-35-19-26(33)31(37-29)25-18-34-28-10-5-4-9-24(25)28;2*1-37(2)14-7-13-27(39)34-21-9-5-8-20(16-21)29(40)38-15-6-10-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-12-4-3-11-23(24)26/h2*4-5,7,9-13,16,18-19,22,34H,6,8,14-15,17,20H2,1-3H3,(H,36,40);2*3-5,7-9,11-13,16-18,22,32H,6,10,14-15,19H2,1-2H3,(H,34,39)(H,33,35,36)/b2*11-7+;2*13-7+/t;;22-;/m..1./s1.

What are the key properties of (E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 2258.42 g/mol, XLogP of 21.58, 32 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 157113207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).