3-[2-[2-[3-[(5R,7R)-5,7-dimethyl-1,3,6-thiadiazepan-3-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

C27H34N6O2S — CID 163851478

About 3-[2-[2-[3-[(5R,7R)-5,7-dimethyl-1,3,6-thiadiazepan-3-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide

3-[2-[2-[3-[(5R,7R)-5,7-dimethyl-1,3,6-thiadiazepan-3-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (PubChem CID 163851478) has the molecular formula C27H34N6O2S and a molecular weight of 506.68 g/mol. Its IUPAC name is 3-[2-[2-[3-[(5R,7R)-5,7-dimethyl-1,3,6-thiadiazepan-3-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-[2-[3-[(5R,7R)-5,7-dimethyl-1,3,6-thiadiazepan-3-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
• PubChem CID: 163851478
• Molecular Formula: C27H34N6O2S
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.25
• IUPAC Name: 3-[2-[2-[3-[(5R,7R)-5,7-dimethyl-1,3,6-thiadiazepan-3-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
• SMILES: CNC(=O)c1cc(CCc2cnc(Nc3cccc(N4CS[C@H](C)N[C@H](C)C4)c3)nc2)cc(OC)c1
• InChI: InChI=1S/C27H34N6O2S/c1-18-16-33(17-36-19(2)31-18)24-7-5-6-23(13-24)32-27-29-14-21(15-30-27)9-8-20-10-22(26(34)28-3)12-25(11-20)35-4/h5-7,10-15,18-19,31H,8-9,16-17H2,1-4H3,(H,28,34)(H,29,30,32)/t18-,19-/m1/s1
• InChIKey: OURXTDFOJYLPFT-RTBURBONSA-N
• XLogP: 4.21
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-[(5R,7R)-5,7-dimethyl-1,3,6-thiadiazepan-3-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?

The IUPAC name of 3-[2-[2-[3-[(5R,7R)-5,7-dimethyl-1,3,6-thiadiazepan-3-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide (CID 163851478) is 3-[2-[2-[3-[(5R,7R)-5,7-dimethyl-1,3,6-thiadiazepan-3-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide.

What is the SMILES notation for 3-[2-[2-[3-[(5R,7R)-5,7-dimethyl-1,3,6-thiadiazepan-3-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?

The canonical SMILES for 3-[2-[2-[3-[(5R,7R)-5,7-dimethyl-1,3,6-thiadiazepan-3-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(CCc2cnc(Nc3cccc(N4CS[C@H](C)N[C@H](C)C4)c3)nc2)cc(OC)c1.

What is the InChIKey of 3-[2-[2-[3-[(5R,7R)-5,7-dimethyl-1,3,6-thiadiazepan-3-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?

The InChIKey is OURXTDFOJYLPFT-RTBURBONSA-N. The full InChI is InChI=1S/C27H34N6O2S/c1-18-16-33(17-36-19(2)31-18)24-7-5-6-23(13-24)32-27-29-14-21(15-30-27)9-8-20-10-22(26(34)28-3)12-25(11-20)35-4/h5-7,10-15,18-19,31H,8-9,16-17H2,1-4H3,(H,28,34)(H,29,30,32)/t18-,19-/m1/s1.

What are the key properties of 3-[2-[2-[3-[(5R,7R)-5,7-dimethyl-1,3,6-thiadiazepan-3-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide?

3-[2-[2-[3-[(5R,7R)-5,7-dimethyl-1,3,6-thiadiazepan-3-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide has a molecular weight of 506.68 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[3-[(5R,7R)-5,7-dimethyl-1,3,6-thiadiazepan-3-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 163851478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).