2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide

C25H25ClFN5O3S — CID 4660971

IUPAC2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide
SMILESCOc1ccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)Nc4ccccc4F)n3)CC2C)cc1
InChIInChI=1S/C25H25ClFN5O3S/c1-16-14-31(11-12-32(16)24(34)17-7-9-18(35-2)10-8-17)22-13-21(26)29-25(30-22)36-15-23(33)28-20-6-4-3-5-19(20)27/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,28,33)
InChIKeyPXOVDFUNNNXWKF-UHFFFAOYSA-N
MW530.03 g/mol
LogP4.36
Rot. Bonds7

About 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide

2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide (PubChem CID 4660971) has the molecular formula C25H25ClFN5O3S and a molecular weight of 530.03 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide
PubChem CID4660971
Molecular FormulaC25H25ClFN5O3S
Molecular Weight530.03 g/mol
Exact Mass529.14
IUPAC Name2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide
SMILESCOc1ccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)Nc4ccccc4F)n3)CC2C)cc1
InChIInChI=1S/C25H25ClFN5O3S/c1-16-14-31(11-12-32(16)24(34)17-7-9-18(35-2)10-8-17)22-13-21(26)29-25(30-22)36-15-23(33)28-20-6-4-3-5-19(20)27/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,28,33)
InChIKeyPXOVDFUNNNXWKF-UHFFFAOYSA-N
XLogP4.36
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.03
LogP ≤ 54.36
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-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide (CID 4660971) is 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide is COc1ccc(C(=O)N2CCN(c3cc(Cl)nc(SCC(=O)Nc4ccccc4F)n3)CC2C)cc1.
What is the InChIKey of 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide?
The InChIKey is PXOVDFUNNNXWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O3S/c1-16-14-31(11-12-32(16)24(34)17-7-9-18(35-2)10-8-17)22-13-21(26)29-25(30-22)36-15-23(33)28-20-6-4-3-5-19(20)27/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,28,33).
What are the key properties of 2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide?
2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide has a molecular weight of 530.03 g/mol, XLogP of 4.36, 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-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 4660971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).