(2S)-1-[(3R)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one

C28H33N5O2 — CID 29258174

IUPAC(2S)-1-[(3R)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one
SMILESCc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)[C@H](C)N2CCOCC2)C1
InChIInChI=1S/C28H33N5O2/c1-20-6-3-4-8-24(20)25-18-30-27(22-9-11-29-12-10-22)31-26(25)23-7-5-13-33(19-23)28(34)21(2)32-14-16-35-17-15-32/h3-4,6,8-12,18,21,23H,5,7,13-17,19H2,1-2H3/t21-,23+/m0/s1
InChIKeyBBVAQJSOXHTUNU-JTHBVZDNSA-N
MW471.61 g/mol
LogP3.94
Rot. Bonds5

About (2S)-1-[(3R)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one

(2S)-1-[(3R)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one (PubChem CID 29258174) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one
PubChem CID29258174
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name(2S)-1-[(3R)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one
SMILESCc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)[C@H](C)N2CCOCC2)C1
InChIInChI=1S/C28H33N5O2/c1-20-6-3-4-8-24(20)25-18-30-27(22-9-11-29-12-10-22)31-26(25)23-7-5-13-33(19-23)28(34)21(2)32-14-16-35-17-15-32/h3-4,6,8-12,18,21,23H,5,7,13-17,19H2,1-2H3/t21-,23+/m0/s1
InChIKeyBBVAQJSOXHTUNU-JTHBVZDNSA-N
XLogP3.94
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 45173789
cyclohexen-1-yl-[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methanone
CID 45220263
2-methyl-1-[3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 46965163
2-methyl-1-[(3R)-3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 51584074
4-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
CID 26344939
1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 51583946
(2R)-1-[(3R)-3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one
CID 26356129
4-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
CID 45184772
5-methoxy-2-[[3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
CID 45209028
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 42430527
(2S)-1-[(3S)-3-(5-methyl-3-pyridin-4-yl-1H-indol-2-yl)piperidin-1-yl]-2-morpholin-4-ylpropan-1-one
CID 92560117
4-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-3-yl]-5-(2-methylphenyl)-2-pyridin-4-ylpyrimidine
CID 45210901

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one?
The IUPAC name of (2S)-1-[(3R)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one (CID 29258174) is (2S)-1-[(3R)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one.
What is the SMILES notation for (2S)-1-[(3R)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one?
The canonical SMILES for (2S)-1-[(3R)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one is Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)[C@H](C)N2CCOCC2)C1.
What is the InChIKey of (2S)-1-[(3R)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one?
The InChIKey is BBVAQJSOXHTUNU-JTHBVZDNSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-20-6-3-4-8-24(20)25-18-30-27(22-9-11-29-12-10-22)31-26(25)23-7-5-13-33(19-23)28(34)21(2)32-14-16-35-17-15-32/h3-4,6,8-12,18,21,23H,5,7,13-17,19H2,1-2H3/t21-,23+/m0/s1.
What are the key properties of (2S)-1-[(3R)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one?
(2S)-1-[(3R)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one has a molecular weight of 471.61 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-[5-(2-methylphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 29258174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).