N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-3-propan-2-yl-2-pyridin-2-ylquinolin-4-amine;ethyl 2-[(3-fluorophenyl)carbamoyl]-3-methylbutanoate

C44H51F2N7O5 — CID 67508210

About N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-3-propan-2-yl-2-pyridin-2-ylquinolin-4-amine;ethyl 2-[(3-fluorophenyl)carbamoyl]-3-methylbutanoate

N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-3-propan-2-yl-2-pyridin-2-ylquinolin-4-amine;ethyl 2-[(3-fluorophenyl)carbamoyl]-3-methylbutanoate (PubChem CID 67508210) has the molecular formula C44H51F2N7O5 and a molecular weight of 795.93 g/mol. Its IUPAC name is N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-3-propan-2-yl-2-pyridin-2-ylquinolin-4-amine;ethyl 2-[(3-fluorophenyl)carbamoyl]-3-methylbutanoate.

Molecular Properties

• Compound Name: N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-3-propan-2-yl-2-pyridin-2-ylquinolin-4-amine;ethyl 2-[(3-fluorophenyl)carbamoyl]-3-methylbutanoate
• PubChem CID: 67508210
• Molecular Formula: C44H51F2N7O5
• Molecular Weight: 795.93 g/mol
• Exact Mass: 795.39
• IUPAC Name: N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-3-propan-2-yl-2-pyridin-2-ylquinolin-4-amine;ethyl 2-[(3-fluorophenyl)carbamoyl]-3-methylbutanoate
• SMILES: CC(C)c1c(-c2ccccn2)nc2cc(F)ccc2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.CCOC(=O)C(C(=O)Nc1cccc(F)c1)C(C)C
• InChI: InChI=1S/C30H33FN6O2.C14H18FNO3/c1-20(2)27-28(23-7-6-21(31)17-25(23)34-29(27)24-5-3-4-8-32-24)35-26-18-22(36-9-13-38-14-10-36)19-33-30(26)37-11-15-39-16-12-37;1-4-19-14(18)12(9(2)3)13(17)16-11-7-5-6-10(15)8-11/h3-8,17-20H,9-16H2,1-2H3,(H,34,35);5-9,12H,4H2,1-3H3,(H,16,17)
• InChIKey: SOJFAADBEICBDO-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 131.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.93
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-3-propan-2-yl-2-pyridin-2-ylquinolin-4-amine;ethyl 2-[(3-fluorophenyl)carbamoyl]-3-methylbutanoate?

The IUPAC name of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-3-propan-2-yl-2-pyridin-2-ylquinolin-4-amine;ethyl 2-[(3-fluorophenyl)carbamoyl]-3-methylbutanoate (CID 67508210) is N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-3-propan-2-yl-2-pyridin-2-ylquinolin-4-amine;ethyl 2-[(3-fluorophenyl)carbamoyl]-3-methylbutanoate.

What is the SMILES notation for N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-3-propan-2-yl-2-pyridin-2-ylquinolin-4-amine;ethyl 2-[(3-fluorophenyl)carbamoyl]-3-methylbutanoate?

The canonical SMILES for N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-3-propan-2-yl-2-pyridin-2-ylquinolin-4-amine;ethyl 2-[(3-fluorophenyl)carbamoyl]-3-methylbutanoate is CC(C)c1c(-c2ccccn2)nc2cc(F)ccc2c1Nc1cc(N2CCOCC2)cnc1N1CCOCC1.CCOC(=O)C(C(=O)Nc1cccc(F)c1)C(C)C.

What is the InChIKey of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-3-propan-2-yl-2-pyridin-2-ylquinolin-4-amine;ethyl 2-[(3-fluorophenyl)carbamoyl]-3-methylbutanoate?

The InChIKey is SOJFAADBEICBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O2.C14H18FNO3/c1-20(2)27-28(23-7-6-21(31)17-25(23)34-29(27)24-5-3-4-8-32-24)35-26-18-22(36-9-13-38-14-10-36)19-33-30(26)37-11-15-39-16-12-37;1-4-19-14(18)12(9(2)3)13(17)16-11-7-5-6-10(15)8-11/h3-8,17-20H,9-16H2,1-2H3,(H,34,35);5-9,12H,4H2,1-3H3,(H,16,17).

What are the key properties of N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-3-propan-2-yl-2-pyridin-2-ylquinolin-4-amine;ethyl 2-[(3-fluorophenyl)carbamoyl]-3-methylbutanoate?

N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-3-propan-2-yl-2-pyridin-2-ylquinolin-4-amine;ethyl 2-[(3-fluorophenyl)carbamoyl]-3-methylbutanoate has a molecular weight of 795.93 g/mol, XLogP of 7.97, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimorpholin-4-yl-3-pyridinyl)-7-fluoro-3-propan-2-yl-2-pyridin-2-ylquinolin-4-amine;ethyl 2-[(3-fluorophenyl)carbamoyl]-3-methylbutanoate is sourced from PubChem (CID 67508210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).