3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]benzoic acid;3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C₉₄H₁₁₂Cl₂N₃₂O₇ — CID 159414265

About 3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]benzoic acid;3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]benzoic acid;3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 159414265) has the molecular formula C₉₄H₁₁₂Cl₂N₃₂O₇ and a molecular weight of 1873.05 g/mol. Its IUPAC name is 3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]benzoic acid;3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-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: 3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]benzoic acid;3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 159414265
• Molecular Formula: C₉₄H₁₁₂Cl₂N₃₂O₇
• Molecular Weight: 1873.05 g/mol
• Exact Mass: 1870.88
• IUPAC Name: 3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]benzoic acid;3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC)cc3Cl)nc2N1C1CCCC1.CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC)cc3OC)nc2N1C1CCCC1.CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1.CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)O)cc3Cl)nc2N1C1CCCC1
• InChI: InChI=1S/C28H37N9O2.C23H28N8O2.C22H25ClN8O.C21H22ClN7O2/c1-4-22-26-34-30-17-36(26)23-16-29-28(33-25(23)37(22)20-7-5-6-8-20)32-21-10-9-18(15-24(21)39-3)27(38)31-19-11-13-35(2)14-12-19;1-4-17-21-29-26-13-30(21)18-12-25-23(28-20(18)31(17)15-7-5-6-8-15)27-16-10-9-14(22(32)24-2)11-19(16)33-3;1-3-17-20-29-26-12-30(20)18-11-25-22(28-19(18)31(17)14-6-4-5-7-14)27-16-9-8-13(10-15(16)23)21(32)24-2;1-2-16-19-27-24-11-28(19)17-10-23-21(26-18(17)29(16)13-5-3-4-6-13)25-15-8-7-12(20(30)31)9-14(15)22/h9-10,15-17,19-20,22H,4-8,11-14H2,1-3H3,(H,31,38)(H,29,32,33);9-13,15,17H,4-8H2,1-3H3,(H,24,32)(H,25,27,28);8-12,14,17H,3-7H2,1-2H3,(H,24,32)(H,25,27,28);7-11,13,16H,2-6H2,1H3,(H,30,31)(H,23,25,26)/t22-;2*17-;16-/m1111/s1
• InChIKey: LOYSREXKLNLUES-CSHWTREQSA-N
• XLogP: 15.62
• TPSA: 433.34 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 23
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1873.05
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]benzoic acid;3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-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 3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]benzoic acid;3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 159414265) is 3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]benzoic acid;3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-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 3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]benzoic acid;3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-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 3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]benzoic acid;3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC)cc3Cl)nc2N1C1CCCC1.CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC)cc3OC)nc2N1C1CCCC1.CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1.CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)O)cc3Cl)nc2N1C1CCCC1.

What is the InChIKey of 3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]benzoic acid;3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-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 LOYSREXKLNLUES-CSHWTREQSA-N. The full InChI is InChI=1S/C28H37N9O2.C23H28N8O2.C22H25ClN8O.C21H22ClN7O2/c1-4-22-26-34-30-17-36(26)23-16-29-28(33-25(23)37(22)20-7-5-6-8-20)32-21-10-9-18(15-24(21)39-3)27(38)31-19-11-13-35(2)14-12-19;1-4-17-21-29-26-13-30(21)18-12-25-23(28-20(18)31(17)15-7-5-6-8-15)27-16-10-9-14(22(32)24-2)11-19(16)33-3;1-3-17-20-29-26-12-30(20)18-11-25-22(28-19(18)31(17)14-6-4-5-7-14)27-16-9-8-13(10-15(16)23)21(32)24-2;1-2-16-19-27-24-11-28(19)17-10-23-21(26-18(17)29(16)13-5-3-4-6-13)25-15-8-7-12(20(30)31)9-14(15)22/h9-10,15-17,19-20,22H,4-8,11-14H2,1-3H3,(H,31,38)(H,29,32,33);9-13,15,17H,4-8H2,1-3H3,(H,24,32)(H,25,27,28);8-12,14,17H,3-7H2,1-2H3,(H,24,32)(H,25,27,28);7-11,13,16H,2-6H2,1H3,(H,30,31)(H,23,25,26)/t22-;2*17-;16-/m1111/s1.

What are the key properties of 3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]benzoic acid;3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?

3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]benzoic acid;3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-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 1873.05 g/mol, XLogP of 15.62, 23 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]benzoic acid;3-chloro-4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-methylbenzamide;4-[[(4R)-5-cyclopentyl-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 159414265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159414265 — identifiers, structure, computed properties (public domain)

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