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

C33H41N9O3 — CID 162673540

About 4-[[(4R)-5-[(4-ethoxyphenyl)methyl]-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-[(4-ethoxyphenyl)methyl]-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 162673540) has the molecular formula C33H41N9O3 and a molecular weight of 611.75 g/mol. Its IUPAC name is 4-[[(4R)-5-[(4-ethoxyphenyl)methyl]-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-[(4-ethoxyphenyl)methyl]-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: 162673540
• Molecular Formula: C33H41N9O3
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.33
• IUPAC Name: 4-[[(4R)-5-[(4-ethoxyphenyl)methyl]-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: CCOc1ccc(CN2c3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)cc4OC)ncc3-n3c(C)nnc3[C@H]2CC)cc1
• InChI: InChI=1S/C33H41N9O3/c1-6-27-31-39-38-21(3)42(31)28-19-34-33(37-30(28)41(27)20-22-8-11-25(12-9-22)45-7-2)36-26-13-10-23(18-29(26)44-5)32(43)35-24-14-16-40(4)17-15-24/h8-13,18-19,24,27H,6-7,14-17,20H2,1-5H3,(H,35,43)(H,34,36,37)/t27-/m1/s1
• InChIKey: HNLPHJIQJRDKKX-HHHXNRCGSA-N
• XLogP: 4.81
• TPSA: 122.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	4.81
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-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-[(4-ethoxyphenyl)methyl]-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 162673540) is 4-[[(4R)-5-[(4-ethoxyphenyl)methyl]-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-[(4-ethoxyphenyl)methyl]-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-[(4-ethoxyphenyl)methyl]-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 CCOc1ccc(CN2c3nc(Nc4ccc(C(=O)NC5CCN(C)CC5)cc4OC)ncc3-n3c(C)nnc3[C@H]2CC)cc1.

What is the InChIKey of 4-[[(4R)-5-[(4-ethoxyphenyl)methyl]-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 HNLPHJIQJRDKKX-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H41N9O3/c1-6-27-31-39-38-21(3)42(31)28-19-34-33(37-30(28)41(27)20-22-8-11-25(12-9-22)45-7-2)36-26-13-10-23(18-29(26)44-5)32(43)35-24-14-16-40(4)17-15-24/h8-13,18-19,24,27H,6-7,14-17,20H2,1-5H3,(H,35,43)(H,34,36,37)/t27-/m1/s1.

What are the key properties of 4-[[(4R)-5-[(4-ethoxyphenyl)methyl]-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-[(4-ethoxyphenyl)methyl]-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 611.75 g/mol, XLogP of 4.81, 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-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 162673540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).