1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one

C18H30N6O — CID 97227250

IUPAC1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one
SMILESC[C@@H](CCN1CCCC1=O)NCc1cnc(N2CCN(C)CC2)nc1
InChIInChI=1S/C18H30N6O/c1-15(5-7-23-6-3-4-17(23)25)19-12-16-13-20-18(21-14-16)24-10-8-22(2)9-11-24/h13-15,19H,3-12H2,1-2H3/t15-/m0/s1
InChIKeyOEKAZFBPAKCLTH-HNNXBMFYSA-N
MW346.48 g/mol
LogP0.72
Rot. Bonds7

About 1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one

1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one (PubChem CID 97227250) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one
PubChem CID97227250
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one
SMILESC[C@@H](CCN1CCCC1=O)NCc1cnc(N2CCN(C)CC2)nc1
InChIInChI=1S/C18H30N6O/c1-15(5-7-23-6-3-4-17(23)25)19-12-16-13-20-18(21-14-16)24-10-8-22(2)9-11-24/h13-15,19H,3-12H2,1-2H3/t15-/m0/s1
InChIKeyOEKAZFBPAKCLTH-HNNXBMFYSA-N
XLogP0.72
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one with MolForge

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Related Compounds

(2S)-1-(3,5-dimethylpyrazol-1-yl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]propan-2-amine
CID 97227229
1-[(3S)-3-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]butyl]pyrrolidin-2-one
CID 97226548
1-[3-[(2-cyclobutyl-1,3-thiazol-5-yl)methylamino]butyl]pyrrolidin-2-one
CID 75380800
1-methoxy-3-methyl-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]butan-2-amine
CID 71849578
2-ethyl-2-[[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]methyl]butanoic acid
CID 122128913
1-[2-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methylamino]propyl]pyrrolidin-2-one
CID 62406382
3-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]butan-1-amine
CID 102536485
1-(3-fluoro-4-methylphenyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]ethanamine
CID 71969184
N-[[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]propan-2-amine
CID 80628155
2-[4-[5-[(propan-2-ylamino)methyl]pyrimidin-2-yl]-1,4-diazepan-1-yl]ethanol
CID 107223732
1-[2-[(1-methylpyrrol-3-yl)methylamino]propyl]pyrrolidin-2-one
CID 66399198
1-[2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]propyl]pyrrolidin-2-one
CID 62096164

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one?
The IUPAC name of 1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one (CID 97227250) is 1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one is C[C@@H](CCN1CCCC1=O)NCc1cnc(N2CCN(C)CC2)nc1.
What is the InChIKey of 1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one?
The InChIKey is OEKAZFBPAKCLTH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H30N6O/c1-15(5-7-23-6-3-4-17(23)25)19-12-16-13-20-18(21-14-16)24-10-8-22(2)9-11-24/h13-15,19H,3-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one?
1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one has a molecular weight of 346.48 g/mol, XLogP of 0.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one is sourced from PubChem (CID 97227250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).