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

C35H45N7O4S — CID 46873426

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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-propan-2-ylpiperidin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 46873426) has the molecular formula C35H45N7O4S and a molecular weight of 659.86 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-propan-2-ylpiperidin-4-yl)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-propan-2-ylpiperidin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 46873426
• Molecular Formula: C35H45N7O4S
• Molecular Weight: 659.86 g/mol
• Exact Mass: 659.33
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-propan-2-ylpiperidin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide
• SMILES: COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C5CCN(C(C)C)CC5)nc34)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
• InChI: InChI=1S/C35H45N7O4S/c1-21(2)42-15-13-23(14-16-42)26-11-12-27-31(38-26)33(37-20-36-27)39-28-17-24(10-9-22(28)3)34(43)40-29-18-25(35(4,5)6)19-30(32(29)46-7)41-47(8,44)45/h9-12,17-21,23,41H,13-16H2,1-8H3,(H,40,43)(H,36,37,39)
• InChIKey: QDOWEFQTJKHWAS-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 138.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.86
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-propan-2-ylpiperidin-4-yl)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-propan-2-ylpiperidin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide (CID 46873426) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-propan-2-ylpiperidin-4-yl)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-propan-2-ylpiperidin-4-yl)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-propan-2-ylpiperidin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide is COc1c(NC(=O)c2ccc(C)c(Nc3ncnc4ccc(C5CCN(C(C)C)CC5)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-propan-2-ylpiperidin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide?

The InChIKey is QDOWEFQTJKHWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O4S/c1-21(2)42-15-13-23(14-16-42)26-11-12-27-31(38-26)33(37-20-36-27)39-28-17-24(10-9-22(28)3)34(43)40-29-18-25(35(4,5)6)19-30(32(29)46-7)41-47(8,44)45/h9-12,17-21,23,41H,13-16H2,1-8H3,(H,40,43)(H,36,37,39).

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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[[6-(1-propan-2-ylpiperidin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 659.86 g/mol, XLogP of 6.59, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-propan-2-ylpiperidin-4-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 46873426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).