ethane;6-N-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine

C27H41FN6O2 — CID 143333478

About ethane;6-N-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine

ethane;6-N-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine (PubChem CID 143333478) has the molecular formula C27H41FN6O2 and a molecular weight of 500.66 g/mol. Its IUPAC name is ethane;6-N-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: ethane;6-N-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine
• PubChem CID: 143333478
• Molecular Formula: C27H41FN6O2
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.33
• IUPAC Name: ethane;6-N-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine
• SMILES: CC.CCCN(CCC)c1cc(N/N=C2\CCc3cc(F)ccc32)nc(OCCN2CCOCC2)n1
• InChI: InChI=1S/C25H35FN6O2.C2H6/c1-3-9-32(10-4-2)24-18-23(27-25(28-24)34-16-13-31-11-14-33-15-12-31)30-29-22-8-5-19-17-20(26)6-7-21(19)22;1-2/h6-7,17-18H,3-5,8-16H2,1-2H3,(H,27,28,30);1-2H3/b29-22+
• InChIKey: COGJZJOFNOHFJP-KKNNLOHISA-N
• XLogP: 4.74
• TPSA: 75.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;6-N-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine?

The IUPAC name of ethane;6-N-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine (CID 143333478) is ethane;6-N-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine.

What is the SMILES notation for ethane;6-N-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine?

The canonical SMILES for ethane;6-N-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine is CC.CCCN(CCC)c1cc(N/N=C2\CCc3cc(F)ccc32)nc(OCCN2CCOCC2)n1.

What is the InChIKey of ethane;6-N-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine?

The InChIKey is COGJZJOFNOHFJP-KKNNLOHISA-N. The full InChI is InChI=1S/C25H35FN6O2.C2H6/c1-3-9-32(10-4-2)24-18-23(27-25(28-24)34-16-13-31-11-14-33-15-12-31)30-29-22-8-5-19-17-20(26)6-7-21(19)22;1-2/h6-7,17-18H,3-5,8-16H2,1-2H3,(H,27,28,30);1-2H3/b29-22+;.

What are the key properties of ethane;6-N-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine?

ethane;6-N-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine has a molecular weight of 500.66 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;6-N-[(E)-(5-fluoro-2,3-dihydroinden-1-ylidene)amino]-2-(2-morpholin-4-ylethoxy)-4-N,4-N-dipropylpyrimidine-4,6-diamine is sourced from PubChem (CID 143333478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).