2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide

C24H24ClFN6O2S — CID 3939872

IUPAC2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NCc3ccccn3)n2)CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H24ClFN6O2S/c1-16-14-31(10-11-32(16)23(34)17-5-7-18(26)8-6-17)21-12-20(25)29-24(30-21)35-15-22(33)28-13-19-4-2-3-9-27-19/h2-9,12,16H,10-11,13-15H2,1H3,(H,28,33)
InChIKeyDFVMKRGTMXYCMF-UHFFFAOYSA-N
MW515.01 g/mol
LogP3.42
Rot. Bonds7

About 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide

2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 3939872) has the molecular formula C24H24ClFN6O2S and a molecular weight of 515.01 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
PubChem CID3939872
Molecular FormulaC24H24ClFN6O2S
Molecular Weight515.01 g/mol
Exact Mass514.14
IUPAC Name2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NCc3ccccn3)n2)CCN1C(=O)c1ccc(F)cc1
InChIInChI=1S/C24H24ClFN6O2S/c1-16-14-31(10-11-32(16)23(34)17-5-7-18(26)8-6-17)21-12-20(25)29-24(30-21)35-15-22(33)28-13-19-4-2-3-9-27-19/h2-9,12,16H,10-11,13-15H2,1H3,(H,28,33)
InChIKeyDFVMKRGTMXYCMF-UHFFFAOYSA-N
XLogP3.42
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide (CID 3939872) is 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide is CC1CN(c2cc(Cl)nc(SCC(=O)NCc3ccccn3)n2)CCN1C(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is DFVMKRGTMXYCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O2S/c1-16-14-31(10-11-32(16)23(34)17-5-7-18(26)8-6-17)21-12-20(25)29-24(30-21)35-15-22(33)28-13-19-4-2-3-9-27-19/h2-9,12,16H,10-11,13-15H2,1H3,(H,28,33).
What are the key properties of 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide?
2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 515.01 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 3939872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).