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

C31H36FN9O2 — CID 162667383

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

4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)methyl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 162667383) has the molecular formula C31H36FN9O2 and a molecular weight of 585.69 g/mol. Its IUPAC name is 4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)methyl]-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)-4-ethyl-5-[(4-fluorophenyl)methyl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 162667383
• Molecular Formula: C31H36FN9O2
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.30
• IUPAC Name: 4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)methyl]-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)nc2N1Cc1ccc(F)cc1
• InChI: InChI=1S/C31H36FN9O2/c1-5-25-29-38-37-19(2)41(29)26-17-33-31(36-28(26)40(25)18-20-6-9-22(32)10-7-20)35-24-11-8-21(16-27(24)43-4)30(42)34-23-12-14-39(3)15-13-23/h6-11,16-17,23,25H,5,12-15,18H2,1-4H3,(H,34,42)(H,33,35,36)/t25-/m1/s1
• InChIKey: OXMBEXXWWXTOCD-RUZDIDTESA-N
• XLogP: 4.55
• TPSA: 113.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)methyl]-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)-4-ethyl-5-[(4-fluorophenyl)methyl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 162667383) is 4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)methyl]-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)-4-ethyl-5-[(4-fluorophenyl)methyl]-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)-4-ethyl-5-[(4-fluorophenyl)methyl]-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)nc2N1Cc1ccc(F)cc1.

What is the InChIKey of 4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)methyl]-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 OXMBEXXWWXTOCD-RUZDIDTESA-N. The full InChI is InChI=1S/C31H36FN9O2/c1-5-25-29-38-37-19(2)41(29)26-17-33-31(36-28(26)40(25)18-20-6-9-22(32)10-7-20)35-24-11-8-21(16-27(24)43-4)30(42)34-23-12-14-39(3)15-13-23/h6-11,16-17,23,25H,5,12-15,18H2,1-4H3,(H,34,42)(H,33,35,36)/t25-/m1/s1.

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

4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)methyl]-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 585.69 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)methyl]-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 162667383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).