(2Z,4E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-bromo-5-methylsulfanyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one

C27H38BrN5O3S — CID 143382531

About (2Z,4E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-bromo-5-methylsulfanyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one

(2Z,4E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-bromo-5-methylsulfanyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one (PubChem CID 143382531) has the molecular formula C27H38BrN5O3S and a molecular weight of 592.60 g/mol. Its IUPAC name is (2Z,4E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-bromo-5-methylsulfanyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one.

Molecular Properties

• Compound Name: (2Z,4E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-bromo-5-methylsulfanyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
• PubChem CID: 143382531
• Molecular Formula: C27H38BrN5O3S
• Molecular Weight: 592.60 g/mol
• Exact Mass: 591.19
• IUPAC Name: (2Z,4E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-bromo-5-methylsulfanyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
• SMILES: CS/C=C(Br)\C(=C\C(=O)N1CCCC1)OC1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1
• InChI: InChI=1S/C27H38BrN5O3S/c1-37-19-23(28)24(17-26(34)32-10-2-3-11-32)36-22-7-14-33(15-8-22)27(35)21-5-12-31(13-6-21)18-20-4-9-30-25(29)16-20/h4,9,16-17,19,21-22H,2-3,5-8,10-15,18H2,1H3,(H2,29,30)/b23-19+,24-17-
• InChIKey: WBZHSJKROWZPRM-SOSXSPFWSA-N
• XLogP: 3.99
• TPSA: 92.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-bromo-5-methylsulfanyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one?

The IUPAC name of (2Z,4E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-bromo-5-methylsulfanyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one (CID 143382531) is (2Z,4E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-bromo-5-methylsulfanyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one.

What is the SMILES notation for (2Z,4E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-bromo-5-methylsulfanyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one?

The canonical SMILES for (2Z,4E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-bromo-5-methylsulfanyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one is CS/C=C(Br)\C(=C\C(=O)N1CCCC1)OC1CCN(C(=O)C2CCN(Cc3ccnc(N)c3)CC2)CC1.

What is the InChIKey of (2Z,4E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-bromo-5-methylsulfanyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one?

The InChIKey is WBZHSJKROWZPRM-SOSXSPFWSA-N. The full InChI is InChI=1S/C27H38BrN5O3S/c1-37-19-23(28)24(17-26(34)32-10-2-3-11-32)36-22-7-14-33(15-8-22)27(35)21-5-12-31(13-6-21)18-20-4-9-30-25(29)16-20/h4,9,16-17,19,21-22H,2-3,5-8,10-15,18H2,1H3,(H2,29,30)/b23-19+,24-17-.

What are the key properties of (2Z,4E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-bromo-5-methylsulfanyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one?

(2Z,4E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-bromo-5-methylsulfanyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one has a molecular weight of 592.60 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E)-3-[1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]oxy-4-bromo-5-methylsulfanyl-1-pyrrolidin-1-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 143382531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).