1-[4-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one

C28H37ClN6O4S — CID 3681919

About 1-[4-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 3681919) has the molecular formula C28H37ClN6O4S and a molecular weight of 589.16 g/mol. Its IUPAC name is 1-[4-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 3681919
• Molecular Formula: C28H37ClN6O4S
• Molecular Weight: 589.16 g/mol
• Exact Mass: 588.23
• IUPAC Name: 1-[4-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
• SMILES: CC1CN(c2cc(Cl)nc(SCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)CCN1C(=O)C(C)(C)C
• InChI: InChI=1S/C28H37ClN6O4S/c1-19-15-34(11-12-35(19)26(37)28(2,3)4)24-14-23(29)30-27(31-24)40-17-25(36)33-9-7-32(8-10-33)16-20-5-6-21-22(13-20)39-18-38-21/h5-6,13-14,19H,7-12,15-18H2,1-4H3
• InChIKey: JIZCPKMONOTMTD-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 91.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.16
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[4-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one (CID 3681919) is 1-[4-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[4-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[4-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one is CC1CN(c2cc(Cl)nc(SCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)CCN1C(=O)C(C)(C)C.

What is the InChIKey of 1-[4-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?

The InChIKey is JIZCPKMONOTMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6O4S/c1-19-15-34(11-12-35(19)26(37)28(2,3)4)24-14-23(29)30-27(31-24)40-17-25(36)33-9-7-32(8-10-33)16-20-5-6-21-22(13-20)39-18-38-21/h5-6,13-14,19H,7-12,15-18H2,1-4H3.

What are the key properties of 1-[4-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?

1-[4-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 589.16 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 3681919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).