[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone

C26H31N5O2 — CID 92593179

IUPAC[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone
SMILESCCOCc1ccc(C(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)cc1
InChIInChI=1S/C26H31N5O2/c1-4-33-18-19-8-10-21(11-9-19)25(32)31-16-6-5-7-23(31)24-22(20-12-14-27-15-13-20)17-28-26(29-24)30(2)3/h8-15,17,23H,4-7,16,18H2,1-3H3/t23-/m0/s1
InChIKeyNVNBOSHTPXESCD-QHCPKHFHSA-N
MW445.57 g/mol
LogP4.51
Rot. Bonds7

About [(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone

[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone (PubChem CID 92593179) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is [(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone
PubChem CID92593179
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone
SMILESCCOCc1ccc(C(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)cc1
InChIInChI=1S/C26H31N5O2/c1-4-33-18-19-8-10-21(11-9-19)25(32)31-16-6-5-7-23(31)24-22(20-12-14-27-15-13-20)17-28-26(29-24)30(2)3/h8-15,17,23H,4-7,16,18H2,1-3H3/t23-/m0/s1
InChIKeyNVNBOSHTPXESCD-QHCPKHFHSA-N
XLogP4.51
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 110218333
1-[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92607197
[2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 110218342
[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 95802256
1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 92607196
3-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
CID 92602626
[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]pyrrolidin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 92588324
1-[2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110218261
[2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 110218191
2-(3-chlorophenyl)-1-[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95802254
1-[3-[2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 110218350
[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 155983127

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone?
The IUPAC name of [(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone (CID 92593179) is [(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone?
The canonical SMILES for [(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone is CCOCc1ccc(C(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccncc2)cc1.
What is the InChIKey of [(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone?
The InChIKey is NVNBOSHTPXESCD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-4-33-18-19-8-10-21(11-9-19)25(32)31-16-6-5-7-23(31)24-22(20-12-14-27-15-13-20)17-28-26(29-24)30(2)3/h8-15,17,23H,4-7,16,18H2,1-3H3/t23-/m0/s1.
What are the key properties of [(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone?
[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone has a molecular weight of 445.57 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone is sourced from PubChem (CID 92593179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).