4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C31H37N9O2 — CID 162658347

About 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 162658347) has the molecular formula C31H37N9O2 and a molecular weight of 567.70 g/mol. Its IUPAC name is 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 162658347
• Molecular Formula: C31H37N9O2
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.31
• IUPAC Name: 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccccc1
• InChI: InChI=1S/C31H37N9O2/c1-5-25-29-37-36-20(2)40(29)26-18-32-31(35-28(26)39(25)19-21-9-7-6-8-10-21)34-24-12-11-22(17-27(24)42-4)30(41)33-23-13-15-38(3)16-14-23/h6-12,17-18,23,25H,5,13-16,19H2,1-4H3,(H,33,41)(H,32,34,35)/t25-/m1/s1
• InChIKey: YQCCDKOFONLPFF-RUZDIDTESA-N
• XLogP: 4.41
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 162658347) is 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccccc1.

What is the InChIKey of 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is YQCCDKOFONLPFF-RUZDIDTESA-N. The full InChI is InChI=1S/C31H37N9O2/c1-5-25-29-37-36-20(2)40(29)26-18-32-31(35-28(26)39(25)19-21-9-7-6-8-10-21)34-24-12-11-22(17-27(24)42-4)30(41)33-23-13-15-38(3)16-14-23/h6-12,17-18,23,25H,5,13-16,19H2,1-4H3,(H,33,41)(H,32,34,35)/t25-/m1/s1.

What are the key properties of 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 567.70 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R)-5-benzyl-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 162658347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).