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

C25H29N5O2 — CID 59374138

IUPAC2-methyl-1-[4-[3-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]pyrazin-2-yl]piperidin-1-yl]propan-1-one
SMILESCc1ccc(Nc2ccc(Oc3nccnc3C3CCN(C(=O)C(C)C)CC3)cc2)nc1
InChIInChI=1S/C25H29N5O2/c1-17(2)25(31)30-14-10-19(11-15-30)23-24(27-13-12-26-23)32-21-7-5-20(6-8-21)29-22-9-4-18(3)16-28-22/h4-9,12-13,16-17,19H,10-11,14-15H2,1-3H3,(H,28,29)
InChIKeyFARYSMHUCWCRNE-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.08
Rot. Bonds6

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

2-methyl-1-[4-[3-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]pyrazin-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 59374138) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-methyl-1-[4-[3-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]pyrazin-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[3-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]pyrazin-2-yl]piperidin-1-yl]propan-1-one
PubChem CID59374138
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name2-methyl-1-[4-[3-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]pyrazin-2-yl]piperidin-1-yl]propan-1-one
SMILESCc1ccc(Nc2ccc(Oc3nccnc3C3CCN(C(=O)C(C)C)CC3)cc2)nc1
InChIInChI=1S/C25H29N5O2/c1-17(2)25(31)30-14-10-19(11-15-30)23-24(27-13-12-26-23)32-21-7-5-20(6-8-21)29-22-9-4-18(3)16-28-22/h4-9,12-13,16-17,19H,10-11,14-15H2,1-3H3,(H,28,29)
InChIKeyFARYSMHUCWCRNE-UHFFFAOYSA-N
XLogP5.08
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[3-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]pyrazin-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[3-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]pyrazin-2-yl]piperidin-1-yl]propan-1-one (CID 59374138) is 2-methyl-1-[4-[3-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]pyrazin-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[3-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]pyrazin-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[3-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]pyrazin-2-yl]piperidin-1-yl]propan-1-one is Cc1ccc(Nc2ccc(Oc3nccnc3C3CCN(C(=O)C(C)C)CC3)cc2)nc1.
What is the InChIKey of 2-methyl-1-[4-[3-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]pyrazin-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is FARYSMHUCWCRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-17(2)25(31)30-14-10-19(11-15-30)23-24(27-13-12-26-23)32-21-7-5-20(6-8-21)29-22-9-4-18(3)16-28-22/h4-9,12-13,16-17,19H,10-11,14-15H2,1-3H3,(H,28,29).
What are the key properties of 2-methyl-1-[4-[3-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]pyrazin-2-yl]piperidin-1-yl]propan-1-one?
2-methyl-1-[4-[3-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]pyrazin-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 431.54 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[3-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]pyrazin-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 59374138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).