1-[4-[6-chloro-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one

C27H37ClN6O3S — CID 3881826

About 1-[4-[6-chloro-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one

1-[4-[6-chloro-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one (PubChem CID 3881826) has the molecular formula C27H37ClN6O3S and a molecular weight of 561.15 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-chloro-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
• PubChem CID: 3881826
• Molecular Formula: C27H37ClN6O3S
• Molecular Weight: 561.15 g/mol
• Exact Mass: 560.23
• IUPAC Name: 1-[4-[6-chloro-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
• SMILES: COc1ccccc1N1CCN(C(=O)CSc2nc(Cl)cc(N3CCN(C(=O)CC(C)C)C(C)C3)n2)CC1
• InChI: InChI=1S/C27H37ClN6O3S/c1-19(2)15-25(35)34-14-13-33(17-20(34)3)24-16-23(28)29-27(30-24)38-18-26(36)32-11-9-31(10-12-32)21-7-5-6-8-22(21)37-4/h5-8,16,19-20H,9-15,17-18H2,1-4H3
• InChIKey: VKCYCSBBXMZITF-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 82.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.15
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[4-[6-chloro-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one (CID 3881826) is 1-[4-[6-chloro-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[4-[6-chloro-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[4-[6-chloro-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one is COc1ccccc1N1CCN(C(=O)CSc2nc(Cl)cc(N3CCN(C(=O)CC(C)C)C(C)C3)n2)CC1.

What is the InChIKey of 1-[4-[6-chloro-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one?

The InChIKey is VKCYCSBBXMZITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN6O3S/c1-19(2)15-25(35)34-14-13-33(17-20(34)3)24-16-23(28)29-27(30-24)38-18-26(36)32-11-9-31(10-12-32)21-7-5-6-8-22(21)37-4/h5-8,16,19-20H,9-15,17-18H2,1-4H3.

What are the key properties of 1-[4-[6-chloro-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one?

1-[4-[6-chloro-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 561.15 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-chloro-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 3881826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).