4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine

C31H36FN7O — CID 59284628

About 4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine

4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine (PubChem CID 59284628) has the molecular formula C31H36FN7O and a molecular weight of 541.68 g/mol. Its IUPAC name is 4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine
• PubChem CID: 59284628
• Molecular Formula: C31H36FN7O
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.30
• IUPAC Name: 4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Nc2ccccc2F)c2ccccc2n1
• InChI: InChI=1S/C31H36FN7O/c1-37-17-19-39(20-18-37)22-13-15-38(16-14-22)23-11-12-28(29(21-23)40-2)35-31-34-26-9-5-3-7-24(26)30(36-31)33-27-10-6-4-8-25(27)32/h3-12,21-22H,13-20H2,1-2H3,(H2,33,34,35,36)
• InChIKey: FTILBOYZRJQNED-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 68.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine?

The IUPAC name of 4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine (CID 59284628) is 4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine.

What is the SMILES notation for 4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine?

The canonical SMILES for 4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc(Nc2ccccc2F)c2ccccc2n1.

What is the InChIKey of 4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine?

The InChIKey is FTILBOYZRJQNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O/c1-37-17-19-39(20-18-37)22-13-15-38(16-14-22)23-11-12-28(29(21-23)40-2)35-31-34-26-9-5-3-7-24(26)30(36-31)33-27-10-6-4-8-25(27)32/h3-12,21-22H,13-20H2,1-2H3,(H2,33,34,35,36).

What are the key properties of 4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine?

4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine has a molecular weight of 541.68 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine is sourced from PubChem (CID 59284628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).