4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide

C29H34FN5O3S — CID 46146079

About 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide

4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 46146079) has the molecular formula C29H34FN5O3S and a molecular weight of 551.69 g/mol. Its IUPAC name is 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 46146079
• Molecular Formula: C29H34FN5O3S
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.24
• IUPAC Name: 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)NCC3CCCO3)cc2)n1
• InChI: InChI=1S/C29H34FN5O3S/c1-37-19-23-17-27(35-14-12-34(13-15-35)26-7-3-2-6-25(26)30)33-29(32-23)39-20-21-8-10-22(11-9-21)28(36)31-18-24-5-4-16-38-24/h2-3,6-11,17,24H,4-5,12-16,18-20H2,1H3,(H,31,36)
• InChIKey: KBWJGHLCIHMIBS-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide (CID 46146079) is 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide is COCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2ccc(C(=O)NCC3CCCO3)cc2)n1.

What is the InChIKey of 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is KBWJGHLCIHMIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O3S/c1-37-19-23-17-27(35-14-12-34(13-15-35)26-7-3-2-6-25(26)30)33-29(32-23)39-20-21-8-10-22(11-9-21)28(36)31-18-24-5-4-16-38-24/h2-3,6-11,17,24H,4-5,12-16,18-20H2,1H3,(H,31,36).

What are the key properties of 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?

4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 551.69 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 46146079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).