2-(3-methoxyphenoxy)-1-[4-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one

C25H29N5O3 — CID 110093928

IUPAC2-(3-methoxyphenoxy)-1-[4-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one
SMILESCCC(Oc1cccc(OC)c1)C(=O)N1CCC(c2cccc(Nc3cnccn3)n2)CC1
InChIInChI=1S/C25H29N5O3/c1-3-22(33-20-7-4-6-19(16-20)32-2)25(31)30-14-10-18(11-15-30)21-8-5-9-23(28-21)29-24-17-26-12-13-27-24/h4-9,12-13,16-18,22H,3,10-11,14-15H2,1-2H3,(H,27,28,29)
InChIKeyLANIEVYEBFVIOB-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.19
Rot. Bonds8

About 2-(3-methoxyphenoxy)-1-[4-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one

2-(3-methoxyphenoxy)-1-[4-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one (PubChem CID 110093928) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-(3-methoxyphenoxy)-1-[4-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-(3-methoxyphenoxy)-1-[4-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one
PubChem CID110093928
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name2-(3-methoxyphenoxy)-1-[4-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one
SMILESCCC(Oc1cccc(OC)c1)C(=O)N1CCC(c2cccc(Nc3cnccn3)n2)CC1
InChIInChI=1S/C25H29N5O3/c1-3-22(33-20-7-4-6-19(16-20)32-2)25(31)30-14-10-18(11-15-30)21-8-5-9-23(28-21)29-24-17-26-12-13-27-24/h4-9,12-13,16-18,22H,3,10-11,14-15H2,1-2H3,(H,27,28,29)
InChIKeyLANIEVYEBFVIOB-UHFFFAOYSA-N
XLogP4.19
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-hydroxy-1-[4-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone
CID 110093931
methyl 1-[2-(3-methoxyphenoxy)butanoyl]piperidine-4-carboxylate
CID 46763822
2-[(3-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone
CID 124946146
6-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-N-pyrazin-2-ylpyrazin-2-amine
CID 110094104
6-[(2R)-2-(3-methoxyphenoxy)butanoyl]-2-pyrazin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136820861
N-[6-(1-cyclohexylpiperidin-4-yl)-2-pyridinyl]pyrazin-2-amine
CID 110093750
ethyl 4-[(2R)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carboxylate
CID 92684270
4-[(2S)-2-(3-methoxyphenoxy)butanoyl]piperazine-1-carbaldehyde
CID 99956942
3-(2-methoxyphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 124963042
(2S)-1-(3,3-dimethylpiperidin-1-yl)-2-(3-methoxyphenoxy)butan-1-one
CID 28571684
2-(3-methoxyphenyl)-1-[4-[6-methyl-4-(pyridin-2-ylamino)-2-pyridinyl]piperidin-1-yl]ethanone
CID 110093130
phenyl-[(3S)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]methanone
CID 124998713

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenoxy)-1-[4-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 2-(3-methoxyphenoxy)-1-[4-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one (CID 110093928) is 2-(3-methoxyphenoxy)-1-[4-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-(3-methoxyphenoxy)-1-[4-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-(3-methoxyphenoxy)-1-[4-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one is CCC(Oc1cccc(OC)c1)C(=O)N1CCC(c2cccc(Nc3cnccn3)n2)CC1.
What is the InChIKey of 2-(3-methoxyphenoxy)-1-[4-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one?
The InChIKey is LANIEVYEBFVIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-3-22(33-20-7-4-6-19(16-20)32-2)25(31)30-14-10-18(11-15-30)21-8-5-9-23(28-21)29-24-17-26-12-13-27-24/h4-9,12-13,16-18,22H,3,10-11,14-15H2,1-2H3,(H,27,28,29).
What are the key properties of 2-(3-methoxyphenoxy)-1-[4-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one?
2-(3-methoxyphenoxy)-1-[4-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one has a molecular weight of 447.54 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenoxy)-1-[4-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 110093928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).