N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide

C33H41N7O5S — CID 46873428

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 46873428) has the molecular formula C33H41N7O5S and a molecular weight of 647.80 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 46873428
• Molecular Formula: C33H41N7O5S
• Molecular Weight: 647.80 g/mol
• Exact Mass: 647.29
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(CC5CNCCOC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C33H41N7O5S/c1-20-7-8-22(32(41)39-27-15-23(33(2,3)4)16-28(30(27)44-5)40-46(6,42)43)14-26(20)38-31-29-25(35-19-36-31)10-9-24(37-29)13-21-17-34-11-12-45-18-21/h7-10,14-16,19,21,34,40H,11-13,17-18H2,1-6H3,(H,39,41)(H,35,36,38)
• InChIKey: BSLRFNAVGVDTIM-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 156.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.80
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide (CID 46873428) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide.

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

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide is COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(CC5CNCCOC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.

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

The InChIKey is BSLRFNAVGVDTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O5S/c1-20-7-8-22(32(41)39-27-15-23(33(2,3)4)16-28(30(27)44-5)40-46(6,42)43)14-26(20)38-31-29-25(35-19-36-31)10-9-24(37-29)13-21-17-34-11-12-45-18-21/h7-10,14-16,19,21,34,40H,11-13,17-18H2,1-6H3,(H,39,41)(H,35,36,38).

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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 647.80 g/mol, XLogP of 4.79, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1,4-oxazepan-6-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 46873428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).