7-[[5-[4-amino-5-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine

C28H30FN7O3 — CID 166631910

About 7-[[5-[4-amino-5-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine

7-[[5-[4-amino-5-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine (PubChem CID 166631910) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is 7-[[5-[4-amino-5-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine.

Molecular Properties

• Compound Name: 7-[[5-[4-amino-5-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine
• PubChem CID: 166631910
• Molecular Formula: C28H30FN7O3
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.24
• IUPAC Name: 7-[[5-[4-amino-5-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine
• SMILES: CCc1cc(NCCOC)c2c(F)cc(OCc3cncc(-n4cc(COC)c5c(N)ncnc54)c3)cc2n1
• InChI: InChI=1S/C28H30FN7O3/c1-4-19-8-23(32-5-6-37-2)26-22(29)9-21(10-24(26)35-19)39-14-17-7-20(12-31-11-17)36-13-18(15-38-3)25-27(30)33-16-34-28(25)36/h7-13,16H,4-6,14-15H2,1-3H3,(H,32,35)(H2,30,33,34)
• InChIKey: FFRBZPXSFXZWJH-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 122.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[5-[4-amino-5-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine?

The IUPAC name of 7-[[5-[4-amino-5-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine (CID 166631910) is 7-[[5-[4-amino-5-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine.

What is the SMILES notation for 7-[[5-[4-amino-5-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine?

The canonical SMILES for 7-[[5-[4-amino-5-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine is CCc1cc(NCCOC)c2c(F)cc(OCc3cncc(-n4cc(COC)c5c(N)ncnc54)c3)cc2n1.

What is the InChIKey of 7-[[5-[4-amino-5-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine?

The InChIKey is FFRBZPXSFXZWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O3/c1-4-19-8-23(32-5-6-37-2)26-22(29)9-21(10-24(26)35-19)39-14-17-7-20(12-31-11-17)36-13-18(15-38-3)25-27(30)33-16-34-28(25)36/h7-13,16H,4-6,14-15H2,1-3H3,(H,32,35)(H2,30,33,34).

What are the key properties of 7-[[5-[4-amino-5-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine?

7-[[5-[4-amino-5-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine has a molecular weight of 531.59 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-[4-amino-5-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine is sourced from PubChem (CID 166631910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).