2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone

C20H27N5O — CID 45173925

IUPAC2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
SMILESCn1ccc(CC(=O)N2CCC(C3CCN(c4ncccn4)CC3)C2)c1
InChIInChI=1S/C20H27N5O/c1-23-9-3-16(14-23)13-19(26)25-12-6-18(15-25)17-4-10-24(11-5-17)20-21-7-2-8-22-20/h2-3,7-9,14,17-18H,4-6,10-13,15H2,1H3
InChIKeyGQDZBPAKDGDPRJ-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.12
Rot. Bonds4

About 2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone

2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone (PubChem CID 45173925) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
PubChem CID45173925
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
SMILESCn1ccc(CC(=O)N2CCC(C3CCN(c4ncccn4)CC3)C2)c1
InChIInChI=1S/C20H27N5O/c1-23-9-3-16(14-23)13-19(26)25-12-6-18(15-25)17-4-10-24(11-5-17)20-21-7-2-8-22-20/h2-3,7-9,14,17-18H,4-6,10-13,15H2,1H3
InChIKeyGQDZBPAKDGDPRJ-UHFFFAOYSA-N
XLogP2.12
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylpyrrol-3-yl)-1-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]ethanone
CID 45175882
1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 171153216
(2-hydroxy-4-methylphenyl)-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 56912476
N-methyl-N-[1-[1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-yl]-2-phenylethyl]pyridine-2-carboxamide
CID 126465588
3-[2-oxo-2-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethyl]oxadiazol-3-ium-5-olate
CID 45227664
2-(3-methylphenyl)-1-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 167903948
1-[3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]-2-pyridin-2-ylethanone
CID 45188532
2-(3-chlorophenyl)-1-[(3S)-3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 97061949
1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768949
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110804329
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768939
2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110766851

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone (CID 45173925) is 2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone is Cn1ccc(CC(=O)N2CCC(C3CCN(c4ncccn4)CC3)C2)c1.
What is the InChIKey of 2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is GQDZBPAKDGDPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-23-9-3-16(14-23)13-19(26)25-12-6-18(15-25)17-4-10-24(11-5-17)20-21-7-2-8-22-20/h2-3,7-9,14,17-18H,4-6,10-13,15H2,1H3.
What are the key properties of 2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone?
2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 353.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrol-3-yl)-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 45173925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).