N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide

C34H44N8O5S — CID 46873221

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide (PubChem CID 46873221) has the molecular formula C34H44N8O5S and a molecular weight of 676.84 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide
• PubChem CID: 46873221
• Molecular Formula: C34H44N8O5S
• Molecular Weight: 676.84 g/mol
• Exact Mass: 676.32
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide
• SMILES: COCCN1CCN(c2ccc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)c3n2)CC1
• InChI: InChI=1S/C34H44N8O5S/c1-22-8-9-23(33(43)38-27-19-24(34(2,3)4)20-28(31(27)47-6)40-48(7,44)45)18-26(22)37-32-30-25(35-21-36-32)10-11-29(39-30)42-14-12-41(13-15-42)16-17-46-5/h8-11,18-21,40H,12-17H2,1-7H3,(H,38,43)(H,35,36,37)
• InChIKey: VOLFXRJKCLSNJL-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 150.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.84
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide (CID 46873221) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide.

What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide is COCCN1CCN(c2ccc3ncnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)ccc4C)c3n2)CC1.

What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

The InChIKey is VOLFXRJKCLSNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N8O5S/c1-22-8-9-23(33(43)38-27-19-24(34(2,3)4)20-28(31(27)47-6)40-48(7,44)45)18-26(22)37-32-30-25(35-21-36-32)10-11-29(39-30)42-14-12-41(13-15-42)16-17-46-5/h8-11,18-21,40H,12-17H2,1-7H3,(H,38,43)(H,35,36,37).

What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide has a molecular weight of 676.84 g/mol, XLogP of 4.78, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[[6-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 46873221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).