N-[2-(dimethylamino)ethyl]-3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide

C28H35FN6O2S — CID 42830864

About N-[2-(dimethylamino)ethyl]-3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide

N-[2-(dimethylamino)ethyl]-3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide (PubChem CID 42830864) has the molecular formula C28H35FN6O2S and a molecular weight of 538.69 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide
• PubChem CID: 42830864
• Molecular Formula: C28H35FN6O2S
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.25
• IUPAC Name: N-[2-(dimethylamino)ethyl]-3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide
• SMILES: COCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2cccc(C(=O)NCCN(C)C)c2)n1
• InChI: InChI=1S/C28H35FN6O2S/c1-33(2)12-11-30-27(36)22-8-6-7-21(17-22)20-38-28-31-23(19-37-3)18-26(32-28)35-15-13-34(14-16-35)25-10-5-4-9-24(25)29/h4-10,17-18H,11-16,19-20H2,1-3H3,(H,30,36)
• InChIKey: GFXGWQWEVDQEFB-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide (CID 42830864) is N-[2-(dimethylamino)ethyl]-3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide is COCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2cccc(C(=O)NCCN(C)C)c2)n1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide?

The InChIKey is GFXGWQWEVDQEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O2S/c1-33(2)12-11-30-27(36)22-8-6-7-21(17-22)20-38-28-31-23(19-37-3)18-26(32-28)35-15-13-34(14-16-35)25-10-5-4-9-24(25)29/h4-10,17-18H,11-16,19-20H2,1-3H3,(H,30,36).

What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide?

N-[2-(dimethylamino)ethyl]-3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 538.69 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 42830864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).