3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide

C29H27ClN6OS — CID 42754264

About 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide

3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42754264) has the molecular formula C29H27ClN6OS and a molecular weight of 543.10 g/mol. Its IUPAC name is 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 42754264
• Molecular Formula: C29H27ClN6OS
• Molecular Weight: 543.10 g/mol
• Exact Mass: 542.17
• IUPAC Name: 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CN(Cc1ccccc1)c1cc(Cl)nc(SCc2cccc(C(=O)N(CCC#N)Cc3cccnc3)c2)n1
• InChI: InChI=1S/C29H27ClN6OS/c1-35(19-22-8-3-2-4-9-22)27-17-26(30)33-29(34-27)38-21-23-10-5-12-25(16-23)28(37)36(15-7-13-31)20-24-11-6-14-32-18-24/h2-6,8-12,14,16-18H,7,15,19-21H2,1H3
• InChIKey: HNXUIHGAKCAZOO-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 86.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.10
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide (CID 42754264) is 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide is CN(Cc1ccccc1)c1cc(Cl)nc(SCc2cccc(C(=O)N(CCC#N)Cc3cccnc3)c2)n1.

What is the InChIKey of 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is HNXUIHGAKCAZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6OS/c1-35(19-22-8-3-2-4-9-22)27-17-26(30)33-29(34-27)38-21-23-10-5-12-25(16-23)28(37)36(15-7-13-31)20-24-11-6-14-32-18-24/h2-6,8-12,14,16-18H,7,15,19-21H2,1H3.

What are the key properties of 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide?

3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 543.10 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42754264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).