7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine

C30H30FN9O2 — CID 156731597

About 7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine (PubChem CID 156731597) has the molecular formula C30H30FN9O2 and a molecular weight of 567.63 g/mol. Its IUPAC name is 7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine
• PubChem CID: 156731597
• Molecular Formula: C30H30FN9O2
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.25
• IUPAC Name: 7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)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(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1
• InChI: InChI=1S/C30H30FN9O2/c1-4-19-10-25(34-6-8-41-3)28-23(31)11-21(12-26(28)37-19)42-16-18-9-20(14-33-13-18)40-15-22(24-5-7-39(2)38-24)27-29(32)35-17-36-30(27)40/h5,7,9-15,17H,4,6,8,16H2,1-3H3,(H,34,37)(H2,32,35,36)
• InChIKey: OKSBBYCWUYSUML-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 130.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine (CID 156731597) is 7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)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(-c5ccn(C)n5)c5c(N)ncnc54)c3)cc2n1.

What is the InChIKey of 7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-5-fluoro-N-(2-methoxyethyl)quinolin-4-amine?

The InChIKey is OKSBBYCWUYSUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN9O2/c1-4-19-10-25(34-6-8-41-3)28-23(31)11-21(12-26(28)37-19)42-16-18-9-20(14-33-13-18)40-15-22(24-5-7-39(2)38-24)27-29(32)35-17-36-30(27)40/h5,7,9-15,17H,4,6,8,16H2,1-3H3,(H,34,37)(H2,32,35,36).

What are the key properties of 7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)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-(1-methylpyrazol-3-yl)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 567.63 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)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 156731597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).