3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C22H29N5O2 — CID 55569285

IUPAC3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCOc1cccc(C2CCCN2CCC(=O)N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C22H29N5O2/c1-29-19-6-2-5-18(17-19)20-7-3-11-25(20)12-8-21(28)26-13-15-27(16-14-26)22-23-9-4-10-24-22/h2,4-6,9-10,17,20H,3,7-8,11-16H2,1H3
InChIKeyMYPMVVVDOSOBDB-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.36
Rot. Bonds6

About 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 55569285) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID55569285
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCOc1cccc(C2CCCN2CCC(=O)N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C22H29N5O2/c1-29-19-6-2-5-18(17-19)20-7-3-11-25(20)12-8-21(28)26-13-15-27(16-14-26)22-23-9-4-10-24-22/h2,4-6,9-10,17,20H,3,7-8,11-16H2,1H3
InChIKeyMYPMVVVDOSOBDB-UHFFFAOYSA-N
XLogP2.36
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propanoic acid
CID 124688481
3-[(2S)-2-(3-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 95716440
N-cyclohexyl-3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propanamide
CID 51313431
methyl 1-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 51470159
ethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetate
CID 51075197
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 100849850
3-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51471448
(2S)-1-ethyl-2-(3-methoxyphenyl)pyrrolidine
CID 95154091
1-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethyl]piperidin-4-ol
CID 45242464
2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 86916010
1-(cyclopropylmethyl)-2-(3-methoxyphenyl)pyrrolidine
CID 23361278
1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
CID 70768855

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 55569285) is 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is COc1cccc(C2CCCN2CCC(=O)N2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is MYPMVVVDOSOBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-29-19-6-2-5-18(17-19)20-7-3-11-25(20)12-8-21(28)26-13-15-27(16-14-26)22-23-9-4-10-24-22/h2,4-6,9-10,17,20H,3,7-8,11-16H2,1H3.
What are the key properties of 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 395.51 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 55569285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).