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

C26H30N4O2 — CID 59373933

IUPAC2-methyl-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]propan-1-one
SMILESCc1ccc(Nc2ccc(Oc3ncccc3C3CCN(C(=O)C(C)C)CC3)cc2)nc1
InChIInChI=1S/C26H30N4O2/c1-18(2)26(31)30-15-12-20(13-16-30)23-5-4-14-27-25(23)32-22-9-7-21(8-10-22)29-24-11-6-19(3)17-28-24/h4-11,14,17-18,20H,12-13,15-16H2,1-3H3,(H,28,29)
InChIKeyQZBCULJJCAXKLK-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.68
Rot. Bonds6

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

2-methyl-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]propan-1-one (PubChem CID 59373933) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-methyl-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]propan-1-one
PubChem CID59373933
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name2-methyl-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]propan-1-one
SMILESCc1ccc(Nc2ccc(Oc3ncccc3C3CCN(C(=O)C(C)C)CC3)cc2)nc1
InChIInChI=1S/C26H30N4O2/c1-18(2)26(31)30-15-12-20(13-16-30)23-5-4-14-27-25(23)32-22-9-7-21(8-10-22)29-24-11-6-19(3)17-28-24/h4-11,14,17-18,20H,12-13,15-16H2,1-3H3,(H,28,29)
InChIKeyQZBCULJJCAXKLK-UHFFFAOYSA-N
XLogP5.68
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]propan-1-one (CID 59373933) is 2-methyl-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]propan-1-one is Cc1ccc(Nc2ccc(Oc3ncccc3C3CCN(C(=O)C(C)C)CC3)cc2)nc1.
What is the InChIKey of 2-methyl-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]propan-1-one?
The InChIKey is QZBCULJJCAXKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-18(2)26(31)30-15-12-20(13-16-30)23-5-4-14-27-25(23)32-22-9-7-21(8-10-22)29-24-11-6-19(3)17-28-24/h4-11,14,17-18,20H,12-13,15-16H2,1-3H3,(H,28,29).
What are the key properties of 2-methyl-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]propan-1-one?
2-methyl-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]propan-1-one has a molecular weight of 430.55 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 59373933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).