N-[4-[bis(ethylamino)phosphoryl]-2-fluorophenyl]-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine

C24H25FN9OP — CID 175621557

About N-[4-[bis(ethylamino)phosphoryl]-2-fluorophenyl]-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine

N-[4-[bis(ethylamino)phosphoryl]-2-fluorophenyl]-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine (PubChem CID 175621557) has the molecular formula C24H25FN9OP and a molecular weight of 505.50 g/mol. Its IUPAC name is N-[4-[bis(ethylamino)phosphoryl]-2-fluorophenyl]-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine.

Molecular Properties

• Compound Name: N-[4-[bis(ethylamino)phosphoryl]-2-fluorophenyl]-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine
• PubChem CID: 175621557
• Molecular Formula: C24H25FN9OP
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.19
• IUPAC Name: N-[4-[bis(ethylamino)phosphoryl]-2-fluorophenyl]-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine
• SMILES: CCNP(=O)(NCC)c1ccc(Nc2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)c(F)c1
• InChI: InChI=1S/C24H25FN9OP/c1-3-28-36(35,29-4-2)18-8-10-21(19(25)13-18)30-22-14-27-23-24(31-22)34(33-32-23)15-16-7-9-20-17(12-16)6-5-11-26-20/h5-14H,3-4,15H2,1-2H3,(H,30,31)(H2,28,29,35)
• InChIKey: CAUQWQIRBCINTO-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 122.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(ethylamino)phosphoryl]-2-fluorophenyl]-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine?

The IUPAC name of N-[4-[bis(ethylamino)phosphoryl]-2-fluorophenyl]-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine (CID 175621557) is N-[4-[bis(ethylamino)phosphoryl]-2-fluorophenyl]-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine.

What is the SMILES notation for N-[4-[bis(ethylamino)phosphoryl]-2-fluorophenyl]-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine?

The canonical SMILES for N-[4-[bis(ethylamino)phosphoryl]-2-fluorophenyl]-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine is CCNP(=O)(NCC)c1ccc(Nc2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)c(F)c1.

What is the InChIKey of N-[4-[bis(ethylamino)phosphoryl]-2-fluorophenyl]-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine?

The InChIKey is CAUQWQIRBCINTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN9OP/c1-3-28-36(35,29-4-2)18-8-10-21(19(25)13-18)30-22-14-27-23-24(31-22)34(33-32-23)15-16-7-9-20-17(12-16)6-5-11-26-20/h5-14H,3-4,15H2,1-2H3,(H,30,31)(H2,28,29,35).

What are the key properties of N-[4-[bis(ethylamino)phosphoryl]-2-fluorophenyl]-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine?

N-[4-[bis(ethylamino)phosphoryl]-2-fluorophenyl]-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine has a molecular weight of 505.50 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[bis(ethylamino)phosphoryl]-2-fluorophenyl]-3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-amine is sourced from PubChem (CID 175621557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).