(E)-N-[6-[(3R)-3-[[5-bromo-4-[5-[[[(E)-4-[[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]amino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide

C58H60BrClN16O4 — CID 156564416

IUPAC(E)-N-[6-[(3R)-3-[[5-bromo-4-[5-[[[(E)-4-[[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]amino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccc(CN(C)C/C=C/C(=O)Nc6ccc(C(=O)N7CCC[C@@H](Nc8ncc(Cl)c(-c9c[nH]c%10ccccc9%10)n8)C7)nc6)cc45)n3)C2)nc1
InChIInChI=1S/C58H60BrClN16O4/c1-73(2)22-8-14-51(77)67-37-17-20-49(61-27-37)55(79)75-24-6-10-39(34-75)69-57-65-31-45(59)53(71-57)44-30-64-48-19-16-36(26-42(44)48)33-74(3)23-9-15-52(78)68-38-18-21-50(62-28-38)56(80)76-25-7-11-40(35-76)70-58-66-32-46(60)54(72-58)43-29-63-47-13-5-4-12-41(43)47/h4-5,8-9,12-21,26-32,39-40,63-64H,6-7,10-11,22-25,33-35H2,1-3H3,(H,67,77)(H,68,78)(H,65,69,71)(H,66,70,72)/b14-8+,15-9+/t39-,40-/m1/s1
InChIKeyRETRESVGJXTDRT-KWRNVGQJSA-N
MW1160.58 g/mol
LogP8.89
Rot. Bonds18

About (E)-N-[6-[(3R)-3-[[5-bromo-4-[5-[[[(E)-4-[[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]amino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide

(E)-N-[6-[(3R)-3-[[5-bromo-4-[5-[[[(E)-4-[[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]amino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide (PubChem CID 156564416) has the molecular formula C58H60BrClN16O4 and a molecular weight of 1160.58 g/mol. Its IUPAC name is (E)-N-[6-[(3R)-3-[[5-bromo-4-[5-[[[(E)-4-[[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]amino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[(3R)-3-[[5-bromo-4-[5-[[[(E)-4-[[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]amino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
PubChem CID156564416
Molecular FormulaC58H60BrClN16O4
Molecular Weight1160.58 g/mol
Exact Mass1158.39
IUPAC Name(E)-N-[6-[(3R)-3-[[5-bromo-4-[5-[[[(E)-4-[[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]amino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccc(CN(C)C/C=C/C(=O)Nc6ccc(C(=O)N7CCC[C@@H](Nc8ncc(Cl)c(-c9c[nH]c%10ccccc9%10)n8)C7)nc6)cc45)n3)C2)nc1
InChIInChI=1S/C58H60BrClN16O4/c1-73(2)22-8-14-51(77)67-37-17-20-49(61-27-37)55(79)75-24-6-10-39(34-75)69-57-65-31-45(59)53(71-57)44-30-64-48-19-16-36(26-42(44)48)33-74(3)23-9-15-52(78)68-38-18-21-50(62-28-38)56(80)76-25-7-11-40(35-76)70-58-66-32-46(60)54(72-58)43-29-63-47-13-5-4-12-41(43)47/h4-5,8-9,12-21,26-32,39-40,63-64H,6-7,10-11,22-25,33-35H2,1-3H3,(H,67,77)(H,68,78)(H,65,69,71)(H,66,70,72)/b14-8+,15-9+/t39-,40-/m1/s1
InChIKeyRETRESVGJXTDRT-KWRNVGQJSA-N
XLogP8.89
TPSA238.28 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001160.58
LogP ≤ 58.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (E)-N-[6-[(3R)-3-[[5-bromo-4-[5-[[[(E)-4-[[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]amino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[(3R)-3-[[5-bromo-4-[5-[[[(E)-4-[[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]amino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[6-[(3R)-3-[[5-bromo-4-[5-[[[(E)-4-[[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]amino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide (CID 156564416) is (E)-N-[6-[(3R)-3-[[5-bromo-4-[5-[[[(E)-4-[[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]amino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[6-[(3R)-3-[[5-bromo-4-[5-[[[(E)-4-[[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]amino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[6-[(3R)-3-[[5-bromo-4-[5-[[[(E)-4-[[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]amino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccc(CN(C)C/C=C/C(=O)Nc6ccc(C(=O)N7CCC[C@@H](Nc8ncc(Cl)c(-c9c[nH]c%10ccccc9%10)n8)C7)nc6)cc45)n3)C2)nc1.
What is the InChIKey of (E)-N-[6-[(3R)-3-[[5-bromo-4-[5-[[[(E)-4-[[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]amino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is RETRESVGJXTDRT-KWRNVGQJSA-N. The full InChI is InChI=1S/C58H60BrClN16O4/c1-73(2)22-8-14-51(77)67-37-17-20-49(61-27-37)55(79)75-24-6-10-39(34-75)69-57-65-31-45(59)53(71-57)44-30-64-48-19-16-36(26-42(44)48)33-74(3)23-9-15-52(78)68-38-18-21-50(62-28-38)56(80)76-25-7-11-40(35-76)70-58-66-32-46(60)54(72-58)43-29-63-47-13-5-4-12-41(43)47/h4-5,8-9,12-21,26-32,39-40,63-64H,6-7,10-11,22-25,33-35H2,1-3H3,(H,67,77)(H,68,78)(H,65,69,71)(H,66,70,72)/b14-8+,15-9+/t39-,40-/m1/s1.
What are the key properties of (E)-N-[6-[(3R)-3-[[5-bromo-4-[5-[[[(E)-4-[[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]amino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[6-[(3R)-3-[[5-bromo-4-[5-[[[(E)-4-[[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]amino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 1160.58 g/mol, XLogP of 8.89, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[(3R)-3-[[5-bromo-4-[5-[[[(E)-4-[[6-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]amino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carbonyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 156564416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).