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

C29H39ClN6O4S — CID 3267929

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]-3,3-dimethylbutan-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]-3,3-dimethylbutan-1-one (PubChem CID 3267929) has the molecular formula C29H39ClN6O4S and a molecular weight of 603.19 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]-3,3-dimethylbutan-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]-3,3-dimethylbutan-1-one
• PubChem CID: 3267929
• Molecular Formula: C29H39ClN6O4S
• Molecular Weight: 603.19 g/mol
• Exact Mass: 602.24
• 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]-3,3-dimethylbutan-1-one
• SMILES: CC1CN(c2cc(Cl)nc(SCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)CCN1C(=O)CC(C)(C)C
• InChI: InChI=1S/C29H39ClN6O4S/c1-20-16-35(11-12-36(20)26(37)15-29(2,3)4)25-14-24(30)31-28(32-25)41-18-27(38)34-9-7-33(8-10-34)17-21-5-6-22-23(13-21)40-19-39-22/h5-6,13-14,20H,7-12,15-19H2,1-4H3
• InChIKey: WEDBCMOIDZBOCF-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 91.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.19
LogP ≤ 5	3.77
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]-3,3-dimethylbutan-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]-3,3-dimethylbutan-1-one (CID 3267929) 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]-3,3-dimethylbutan-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]-3,3-dimethylbutan-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]-3,3-dimethylbutan-1-one is CC1CN(c2cc(Cl)nc(SCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)CCN1C(=O)CC(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]-3,3-dimethylbutan-1-one?

The InChIKey is WEDBCMOIDZBOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN6O4S/c1-20-16-35(11-12-36(20)26(37)15-29(2,3)4)25-14-24(30)31-28(32-25)41-18-27(38)34-9-7-33(8-10-34)17-21-5-6-22-23(13-21)40-19-39-22/h5-6,13-14,20H,7-12,15-19H2,1-4H3.

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]-3,3-dimethylbutan-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]-3,3-dimethylbutan-1-one has a molecular weight of 603.19 g/mol, XLogP of 3.77, 7 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]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 3267929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).