1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one

C27H32N4O2 — CID 118193816

IUPAC1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC[C@@H](Cc2ccnc(N)c2Nc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C27H32N4O2/c1-19(2)27(32)31-16-6-7-20(18-31)17-21-14-15-29-26(28)25(21)30-22-10-12-24(13-11-22)33-23-8-4-3-5-9-23/h3-5,8-15,19-20,30H,6-7,16-18H2,1-2H3,(H2,28,29)/t20-/m0/s1
InChIKeyARXPFBDOURRVFL-FQEVSTJZSA-N
MW444.58 g/mol
LogP5.64
Rot. Bonds7

About 1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one

1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 118193816) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID118193816
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC[C@@H](Cc2ccnc(N)c2Nc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C27H32N4O2/c1-19(2)27(32)31-16-6-7-20(18-31)17-21-14-15-29-26(28)25(21)30-22-10-12-24(13-11-22)33-23-8-4-3-5-9-23/h3-5,8-15,19-20,30H,6-7,16-18H2,1-2H3,(H2,28,29)/t20-/m0/s1
InChIKeyARXPFBDOURRVFL-FQEVSTJZSA-N
XLogP5.64
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

2-methyl-1-[3-(pyrimidin-2-ylmethyl)piperidin-1-yl]propan-1-one
CID 110256025
[(3R)-3-[2-amino-3-(4-phenoxyanilino)pyridine-4-carboximidoyl]piperidin-1-yl]-(1-methylcyclopropyl)methanone
CID 122644959
4-amino-1-[(3R)-1-[(2S)-2,3-dihydroxypropanoyl]piperidin-3-yl]-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one
CID 164557915
1-[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 122636473
1-[4-[2-(4-phenoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888936
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone
CID 124691951
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(4-phenoxy-2-pyridinyl)methanone
CID 124688855
[(3R)-3-[7-amino-1-(4-phenoxyphenyl)pyrazolo[3,4-c]pyridin-3-yl]piperidin-1-yl]-(3-methyloxetan-3-yl)methanone
CID 118193812
(4-methylpiperidin-1-yl)-[2-(4-phenoxyanilino)-4-pyridinyl]methanone
CID 109166454
1-[3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-2-methylpropan-1-one
CID 110240073
4-amino-3-(4-phenoxyphenyl)-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]imidazo[4,5-c]pyridin-2-one
CID 126700572
(3-aminopiperidin-1-yl)-(4-phenoxyphenyl)methanone
CID 119377677

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one (CID 118193816) is 1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC[C@@H](Cc2ccnc(N)c2Nc2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is ARXPFBDOURRVFL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-19(2)27(32)31-16-6-7-20(18-31)17-21-14-15-29-26(28)25(21)30-22-10-12-24(13-11-22)33-23-8-4-3-5-9-23/h3-5,8-15,19-20,30H,6-7,16-18H2,1-2H3,(H2,28,29)/t20-/m0/s1.
What are the key properties of 1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one?
1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 444.58 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[2-amino-3-(4-phenoxyanilino)-4-pyridinyl]methyl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 118193816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).