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

C30H34FN9O2 — CID 156775110

About 4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)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]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 156775110) has the molecular formula C30H34FN9O2 and a molecular weight of 571.66 g/mol. Its IUPAC name is 4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)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]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 156775110
• Molecular Formula: C30H34FN9O2
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.28
• IUPAC Name: 4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)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]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccc(F)cc1
• InChI: InChI=1S/C30H34FN9O2/c1-4-24-28-37-33-18-40(28)25-16-32-30(36-27(25)39(24)17-19-5-8-21(31)9-6-19)35-23-10-7-20(15-26(23)42-3)29(41)34-22-11-13-38(2)14-12-22/h5-10,15-16,18,22,24H,4,11-14,17H2,1-3H3,(H,34,41)(H,32,35,36)/t24-/m1/s1
• InChIKey: SQPXDRNKYSMQQD-XMMPIXPASA-N
• XLogP: 4.24
• 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	571.66
LogP ≤ 5	4.24
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]-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]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 156775110) is 4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)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]-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]-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)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccc(F)cc1.

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

The InChIKey is SQPXDRNKYSMQQD-XMMPIXPASA-N. The full InChI is InChI=1S/C30H34FN9O2/c1-4-24-28-37-33-18-40(28)25-16-32-30(36-27(25)39(24)17-19-5-8-21(31)9-6-19)35-23-10-7-20(15-26(23)42-3)29(41)34-22-11-13-38(2)14-12-22/h5-10,15-16,18,22,24H,4,11-14,17H2,1-3H3,(H,34,41)(H,32,35,36)/t24-/m1/s1.

What are the key properties of 4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)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]-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 571.66 g/mol, XLogP of 4.24, 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]-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 156775110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).