5-bromo-1-methyl-3-[[5-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one

C16H20BrN5O — CID 86683713

IUPAC5-bromo-1-methyl-3-[[5-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one
SMILESC[C@@H]1CN(c2ccc(Nc3cc(Br)cn(C)c3=O)nc2)CCN1
InChIInChI=1S/C16H20BrN5O/c1-11-9-22(6-5-18-11)13-3-4-15(19-8-13)20-14-7-12(17)10-21(2)16(14)23/h3-4,7-8,10-11,18H,5-6,9H2,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyMLXUKGZFJKPPPG-LLVKDONJSA-N
MW378.27 g/mol
LogP2.08
Rot. Bonds3

About 5-bromo-1-methyl-3-[[5-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one

5-bromo-1-methyl-3-[[5-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one (PubChem CID 86683713) has the molecular formula C16H20BrN5O and a molecular weight of 378.27 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-[[5-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-methyl-3-[[5-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one
PubChem CID86683713
Molecular FormulaC16H20BrN5O
Molecular Weight378.27 g/mol
Exact Mass377.09
IUPAC Name5-bromo-1-methyl-3-[[5-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one
SMILESC[C@@H]1CN(c2ccc(Nc3cc(Br)cn(C)c3=O)nc2)CCN1
InChIInChI=1S/C16H20BrN5O/c1-11-9-22(6-5-18-11)13-3-4-15(19-8-13)20-14-7-12(17)10-21(2)16(14)23/h3-4,7-8,10-11,18H,5-6,9H2,1-2H3,(H,19,20)/t11-/m1/s1
InChIKeyMLXUKGZFJKPPPG-LLVKDONJSA-N
XLogP2.08
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-[[5-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one?
The IUPAC name of 5-bromo-1-methyl-3-[[5-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one (CID 86683713) is 5-bromo-1-methyl-3-[[5-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one.
What is the SMILES notation for 5-bromo-1-methyl-3-[[5-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one?
The canonical SMILES for 5-bromo-1-methyl-3-[[5-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one is C[C@@H]1CN(c2ccc(Nc3cc(Br)cn(C)c3=O)nc2)CCN1.
What is the InChIKey of 5-bromo-1-methyl-3-[[5-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one?
The InChIKey is MLXUKGZFJKPPPG-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20BrN5O/c1-11-9-22(6-5-18-11)13-3-4-15(19-8-13)20-14-7-12(17)10-21(2)16(14)23/h3-4,7-8,10-11,18H,5-6,9H2,1-2H3,(H,19,20)/t11-/m1/s1.
What are the key properties of 5-bromo-1-methyl-3-[[5-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one?
5-bromo-1-methyl-3-[[5-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one has a molecular weight of 378.27 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-[[5-[(3R)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyridin-2-one is sourced from PubChem (CID 86683713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).