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

C25H26ClFN6O2S — CID 3329031

IUPAC2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NCCc3ccccn3)n2)CCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C25H26ClFN6O2S/c1-17-15-32(11-12-33(17)24(35)18-5-4-6-19(27)13-18)22-14-21(26)30-25(31-22)36-16-23(34)29-10-8-20-7-2-3-9-28-20/h2-7,9,13-14,17H,8,10-12,15-16H2,1H3,(H,29,34)
InChIKeyINEDSEKDOWYLDG-UHFFFAOYSA-N
MW529.04 g/mol
LogP3.47
Rot. Bonds8

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

2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 3329031) has the molecular formula C25H26ClFN6O2S and a molecular weight of 529.04 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID3329031
Molecular FormulaC25H26ClFN6O2S
Molecular Weight529.04 g/mol
Exact Mass528.15
IUPAC Name2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NCCc3ccccn3)n2)CCN1C(=O)c1cccc(F)c1
InChIInChI=1S/C25H26ClFN6O2S/c1-17-15-32(11-12-33(17)24(35)18-5-4-6-19(27)13-18)22-14-21(26)30-25(31-22)36-16-23(34)29-10-8-20-7-2-3-9-28-20/h2-7,9,13-14,17H,8,10-12,15-16H2,1H3,(H,29,34)
InChIKeyINEDSEKDOWYLDG-UHFFFAOYSA-N
XLogP3.47
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.04
LogP ≤ 53.47
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-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide (CID 3329031) is 2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide is CC1CN(c2cc(Cl)nc(SCC(=O)NCCc3ccccn3)n2)CCN1C(=O)c1cccc(F)c1.
What is the InChIKey of 2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is INEDSEKDOWYLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O2S/c1-17-15-32(11-12-33(17)24(35)18-5-4-6-19(27)13-18)22-14-21(26)30-25(31-22)36-16-23(34)29-10-8-20-7-2-3-9-28-20/h2-7,9,13-14,17H,8,10-12,15-16H2,1H3,(H,29,34).
What are the key properties of 2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide?
2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 529.04 g/mol, XLogP of 3.47, 8 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-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 3329031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).