4-N-[3-fluoro-4-(methylideneamino)phenyl]-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine

C27H30FN7 — CID 142861919

About 4-N-[3-fluoro-4-(methylideneamino)phenyl]-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine

4-N-[3-fluoro-4-(methylideneamino)phenyl]-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine (PubChem CID 142861919) has the molecular formula C27H30FN7 and a molecular weight of 471.58 g/mol. Its IUPAC name is 4-N-[3-fluoro-4-(methylideneamino)phenyl]-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[3-fluoro-4-(methylideneamino)phenyl]-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine
• PubChem CID: 142861919
• Molecular Formula: C27H30FN7
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.25
• IUPAC Name: 4-N-[3-fluoro-4-(methylideneamino)phenyl]-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine
• SMILES: C=Nc1ccc(Nc2cc(N3CCCCC3)nc(N(C)CCc3c[nH]c4ccccc34)n2)cc1F
• InChI: InChI=1S/C27H30FN7/c1-29-24-11-10-20(16-22(24)28)31-25-17-26(35-13-6-3-7-14-35)33-27(32-25)34(2)15-12-19-18-30-23-9-5-4-8-21(19)23/h4-5,8-11,16-18,30H,1,3,6-7,12-15H2,2H3,(H,31,32,33)
• InChIKey: HVTZQPLZPLWPOQ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 72.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-fluoro-4-(methylideneamino)phenyl]-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine?

The IUPAC name of 4-N-[3-fluoro-4-(methylideneamino)phenyl]-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine (CID 142861919) is 4-N-[3-fluoro-4-(methylideneamino)phenyl]-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[3-fluoro-4-(methylideneamino)phenyl]-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[3-fluoro-4-(methylideneamino)phenyl]-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine is C=Nc1ccc(Nc2cc(N3CCCCC3)nc(N(C)CCc3c[nH]c4ccccc34)n2)cc1F.

What is the InChIKey of 4-N-[3-fluoro-4-(methylideneamino)phenyl]-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine?

The InChIKey is HVTZQPLZPLWPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7/c1-29-24-11-10-20(16-22(24)28)31-25-17-26(35-13-6-3-7-14-35)33-27(32-25)34(2)15-12-19-18-30-23-9-5-4-8-21(19)23/h4-5,8-11,16-18,30H,1,3,6-7,12-15H2,2H3,(H,31,32,33).

What are the key properties of 4-N-[3-fluoro-4-(methylideneamino)phenyl]-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine?

4-N-[3-fluoro-4-(methylideneamino)phenyl]-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 471.58 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-fluoro-4-(methylideneamino)phenyl]-2-N-[2-(1H-indol-3-yl)ethyl]-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 142861919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).