1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone

C24H31N5O3S — CID 83279365

IUPAC1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
SMILESCOCc1cc(N2CCCC2)nc(SCc2ccc(C(=O)N3CCN(C(C)=O)CC3)cc2)n1
InChIInChI=1S/C24H31N5O3S/c1-18(30)27-11-13-29(14-12-27)23(31)20-7-5-19(6-8-20)17-33-24-25-21(16-32-2)15-22(26-24)28-9-3-4-10-28/h5-8,15H,3-4,9-14,16-17H2,1-2H3
InChIKeyTYGFKKHWMIXPAG-UHFFFAOYSA-N
MW469.61 g/mol
LogP2.82
Rot. Bonds7

About 1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone (PubChem CID 83279365) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
PubChem CID83279365
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
SMILESCOCc1cc(N2CCCC2)nc(SCc2ccc(C(=O)N3CCN(C(C)=O)CC3)cc2)n1
InChIInChI=1S/C24H31N5O3S/c1-18(30)27-11-13-29(14-12-27)23(31)20-7-5-19(6-8-20)17-33-24-25-21(16-32-2)15-22(26-24)28-9-3-4-10-28/h5-8,15H,3-4,9-14,16-17H2,1-2H3
InChIKeyTYGFKKHWMIXPAG-UHFFFAOYSA-N
XLogP2.82
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 46146090
ethyl 4-[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate
CID 5135578
[4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 42829478
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 4593645
N-(2-methoxyethyl)-4-[[4-(methoxymethyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 46146084
[4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 93146254
3-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-[(1R)-1-phenylethyl]benzamide
CID 93154615
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4297638
[4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4560678
[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
CID 1055637
5-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 42825615
ethyl 1-[4-[(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperidine-3-carboxylate
CID 42754322

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone (CID 83279365) is 1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone is COCc1cc(N2CCCC2)nc(SCc2ccc(C(=O)N3CCN(C(C)=O)CC3)cc2)n1.
What is the InChIKey of 1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is TYGFKKHWMIXPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-18(30)27-11-13-29(14-12-27)23(31)20-7-5-19(6-8-20)17-33-24-25-21(16-32-2)15-22(26-24)28-9-3-4-10-28/h5-8,15H,3-4,9-14,16-17H2,1-2H3.
What are the key properties of 1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 469.61 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(methoxymethyl)-6-pyrrolidin-1-ylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 83279365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).