[(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

C21H33N5O — CID 95554392

IUPAC[(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C)nc(N2CCC(N3CCC[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIInChI=1S/C21H33N5O/c1-16-14-17(2)23-21(22-16)25-12-7-19(8-13-25)26-11-5-6-18(15-26)20(27)24-9-3-4-10-24/h14,18-19H,3-13,15H2,1-2H3/t18-/m0/s1
InChIKeyAGWRVDQRYOWNNZ-SFHVURJKSA-N
MW371.53 g/mol
LogP2.40
Rot. Bonds3

About [(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone

[(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 95554392) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is [(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID95554392
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name[(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C)nc(N2CCC(N3CCC[C@H](C(=O)N4CCCC4)C3)CC2)n1
InChIInChI=1S/C21H33N5O/c1-16-14-17(2)23-21(22-16)25-12-7-19(8-13-25)26-11-5-6-18(15-26)20(27)24-9-3-4-10-24/h14,18-19H,3-13,15H2,1-2H3/t18-/m0/s1
InChIKeyAGWRVDQRYOWNNZ-SFHVURJKSA-N
XLogP2.40
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

[(3R)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95552563
[(3S)-1-[1-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95552562
[1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56880421
N-cyclopropyl-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
CID 56865488
[(3S)-1-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95563918
[1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 56864340
[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 71701318
[(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 96558801
[1-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 56868534
[(3S)-1-[1-(2-ethyl-6-methylpyrimidin-4-yl)piperidin-4-yl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 95551659
(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 96580711
[4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 24737037

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone (CID 95554392) is [(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is Cc1cc(C)nc(N2CCC(N3CCC[C@H](C(=O)N4CCCC4)C3)CC2)n1.
What is the InChIKey of [(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is AGWRVDQRYOWNNZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H33N5O/c1-16-14-17(2)23-21(22-16)25-12-7-19(8-13-25)26-11-5-6-18(15-26)20(27)24-9-3-4-10-24/h14,18-19H,3-13,15H2,1-2H3/t18-/m0/s1.
What are the key properties of [(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone?
[(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 371.53 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 95554392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).