(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone

C25H28N4O2 — CID 86271498

IUPAC(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCC[C@@H](Nc2nccc(-c3ccccc3)n2)[C@@H]1C
InChIInChI=1S/C25H28N4O2/c1-3-31-23-14-8-7-12-20(23)24(30)29-17-9-13-21(18(29)2)27-25-26-16-15-22(28-25)19-10-5-4-6-11-19/h4-8,10-12,14-16,18,21H,3,9,13,17H2,1-2H3,(H,26,27,28)/t18-,21+/m0/s1
InChIKeyOQRWWFFSUBHUOV-GHTZIAJQSA-N
MW416.53 g/mol
LogP4.65
Rot. Bonds6

About (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone

(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone (PubChem CID 86271498) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
PubChem CID86271498
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCC[C@@H](Nc2nccc(-c3ccccc3)n2)[C@@H]1C
InChIInChI=1S/C25H28N4O2/c1-3-31-23-14-8-7-12-20(23)24(30)29-17-9-13-21(18(29)2)27-25-26-16-15-22(28-25)19-10-5-4-6-11-19/h4-8,10-12,14-16,18,21H,3,9,13,17H2,1-2H3,(H,26,27,28)/t18-,21+/m0/s1
InChIKeyOQRWWFFSUBHUOV-GHTZIAJQSA-N
XLogP4.65
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone with MolForge

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Related Compounds

p-(18F)MPPF
CID 5352127
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Sun 8399
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Pyrido[2,3-d]pyrimidin-7-one deriv. 28
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2-(4-(2-diethylaminoethoxy)phenylamino)-8-ethyl-6-phenyl-8H-pyrido(2,3-d)pyrimidin-7-one
CID 5328650
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CID 9843864
1-[4-[4-Amino-5-(2-methoxybenzoyl)pyrimidin-2-ylamino]-piperidin-1-yl]ethanone
CID 9999155
4-({4-amino-5-[(2-methoxyphenyl)carbonyl]pyrimidin-2-yl}amino)-N-ethylpiperidine-1-carboxamide
CID 10023782
1-[4-({4-Amino-5-[(2-methoxyphenyl)carbonyl]pyrimidin-2-yl}amino)piperidin-1-yl]butan-1-one
CID 10069391
5-(2-(2-aminopyrimidin-5-yl)ethynyl)-2-methoxy-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 11620207
[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 11975203
1-[4-[4-Amino-5-(2-ethoxybenzoyl)pyrimidin-2-ylamino]piperidin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone (CID 86271498) is (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone is CCOc1ccccc1C(=O)N1CCC[C@@H](Nc2nccc(-c3ccccc3)n2)[C@@H]1C.
What is the InChIKey of (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone?
The InChIKey is OQRWWFFSUBHUOV-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-3-31-23-14-8-7-12-20(23)24(30)29-17-9-13-21(18(29)2)27-25-26-16-15-22(28-25)19-10-5-4-6-11-19/h4-8,10-12,14-16,18,21H,3,9,13,17H2,1-2H3,(H,26,27,28)/t18-,21+/m0/s1.
What are the key properties of (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone?
(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone has a molecular weight of 416.53 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 86271498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).