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

C32H39N9O3 — CID 156775100

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

4-[[(4R)-5-[(4-ethoxyphenyl)methyl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 156775100) has the molecular formula C32H39N9O3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 4-[[(4R)-5-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[(4-ethoxyphenyl)methyl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 156775100
• Molecular Formula: C32H39N9O3
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.32
• IUPAC Name: 4-[[(4R)-5-[(4-ethoxyphenyl)methyl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CCOc1ccc(CN2c3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)cc4OC)ncc3-n3cnnc3[C@H]2CC)cc1
• InChI: InChI=1S/C32H39N9O3/c1-5-26-30-38-34-20-41(30)27-18-33-32(37-29(27)40(26)19-21-7-10-24(11-8-21)44-6-2)36-25-12-9-22(17-28(25)43-4)31(42)35-23-13-15-39(3)16-14-23/h7-12,17-18,20,23,26H,5-6,13-16,19H2,1-4H3,(H,35,42)(H,33,36,37)/t26-/m1/s1
• InChIKey: NFLBKSBPFWEPMG-AREMUKBSSA-N
• XLogP: 4.50
• TPSA: 122.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-5-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[(4-ethoxyphenyl)methyl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 156775100) is 4-[[(4R)-5-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[(4-ethoxyphenyl)methyl]-4-ethyl-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-[(4-ethoxyphenyl)methyl]-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CCOc1ccc(CN2c3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)cc4OC)ncc3-n3cnnc3[C@H]2CC)cc1.

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

The InChIKey is NFLBKSBPFWEPMG-AREMUKBSSA-N. The full InChI is InChI=1S/C32H39N9O3/c1-5-26-30-38-34-20-41(30)27-18-33-32(37-29(27)40(26)19-21-7-10-24(11-8-21)44-6-2)36-25-12-9-22(17-28(25)43-4)31(42)35-23-13-15-39(3)16-14-23/h7-12,17-18,20,23,26H,5-6,13-16,19H2,1-4H3,(H,35,42)(H,33,36,37)/t26-/m1/s1.

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

4-[[(4R)-5-[(4-ethoxyphenyl)methyl]-4-ethyl-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 597.72 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R)-5-[(4-ethoxyphenyl)methyl]-4-ethyl-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 156775100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).