2-methoxy-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone

C25H28N4O3 — CID 59374198

IUPAC2-methoxy-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(c2cccnc2Oc2ccc(Nc3ccc(C)cn3)cc2)CC1
InChIInChI=1S/C25H28N4O3/c1-18-5-10-23(27-16-18)28-20-6-8-21(9-7-20)32-25-22(4-3-13-26-25)19-11-14-29(15-12-19)24(30)17-31-2/h3-10,13,16,19H,11-12,14-15,17H2,1-2H3,(H,27,28)
InChIKeySOOQDEQDWKSDPO-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.67
Rot. Bonds7

About 2-methoxy-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone

2-methoxy-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 59374198) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-methoxy-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
PubChem CID59374198
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name2-methoxy-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(c2cccnc2Oc2ccc(Nc3ccc(C)cn3)cc2)CC1
InChIInChI=1S/C25H28N4O3/c1-18-5-10-23(27-16-18)28-20-6-8-21(9-7-20)32-25-22(4-3-13-26-25)19-11-14-29(15-12-19)24(30)17-31-2/h3-10,13,16,19H,11-12,14-15,17H2,1-2H3,(H,27,28)
InChIKeySOOQDEQDWKSDPO-UHFFFAOYSA-N
XLogP4.67
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone (CID 59374198) is 2-methoxy-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone is COCC(=O)N1CCC(c2cccnc2Oc2ccc(Nc3ccc(C)cn3)cc2)CC1.
What is the InChIKey of 2-methoxy-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
The InChIKey is SOOQDEQDWKSDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-18-5-10-23(27-16-18)28-20-6-8-21(9-7-20)32-25-22(4-3-13-26-25)19-11-14-29(15-12-19)24(30)17-31-2/h3-10,13,16,19H,11-12,14-15,17H2,1-2H3,(H,27,28).
What are the key properties of 2-methoxy-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
2-methoxy-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 432.52 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59374198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).