[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone

C22H28N4O2 — CID 92626111

IUPAC[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
SMILESCc1ccc([C@@]2(O)CCN(C(=O)c3cnc(N4CCCCC4)nc3C)C2)cc1
InChIInChI=1S/C22H28N4O2/c1-16-6-8-18(9-7-16)22(28)10-13-26(15-22)20(27)19-14-23-21(24-17(19)2)25-11-4-3-5-12-25/h6-9,14,28H,3-5,10-13,15H2,1-2H3/t22-/m1/s1
InChIKeyWRYCQZIUFGQQBO-JOCHJYFZSA-N
MW380.49 g/mol
LogP2.82
Rot. Bonds3

About [(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone

[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone (PubChem CID 92626111) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is [(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
PubChem CID92626111
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
SMILESCc1ccc([C@@]2(O)CCN(C(=O)c3cnc(N4CCCCC4)nc3C)C2)cc1
InChIInChI=1S/C22H28N4O2/c1-16-6-8-18(9-7-16)22(28)10-13-26(15-22)20(27)19-14-23-21(24-17(19)2)25-11-4-3-5-12-25/h6-9,14,28H,3-5,10-13,15H2,1-2H3/t22-/m1/s1
InChIKeyWRYCQZIUFGQQBO-JOCHJYFZSA-N
XLogP2.82
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 72862751
(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-(1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 56873874
(4-ethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-[4-hydroxy-4-(3-methylphenyl)piperidin-1-yl]methanone
CID 46954655
4-methyl-2-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 16653120
[(3S,4S)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone
CID 133132123
azepan-1-yl-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 20959621
[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110250248
4-methyl-N-[(4-methylphenyl)methyl]-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 66505324
[4-(3-chlorophenyl)piperazin-1-yl]-(4-methyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanone
CID 20959527
[3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(7-phenylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 46974573
(5R)-9-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95721539
[3-[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 92628839

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
The IUPAC name of [(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone (CID 92626111) is [(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone is Cc1ccc([C@@]2(O)CCN(C(=O)c3cnc(N4CCCCC4)nc3C)C2)cc1.
What is the InChIKey of [(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
The InChIKey is WRYCQZIUFGQQBO-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-16-6-8-18(9-7-16)22(28)10-13-26(15-22)20(27)19-14-23-21(24-17(19)2)25-11-4-3-5-12-25/h6-9,14,28H,3-5,10-13,15H2,1-2H3/t22-/m1/s1.
What are the key properties of [(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone?
[(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone has a molecular weight of 380.49 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-3-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 92626111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).