2-N-[3-[2-(dimethylamino)ethoxy]-4-morpholin-4-ylphenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine;2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine

C52H58N14O3 — CID 176696808

About 2-N-[3-[2-(dimethylamino)ethoxy]-4-morpholin-4-ylphenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine;2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine

2-N-[3-[2-(dimethylamino)ethoxy]-4-morpholin-4-ylphenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine;2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine (PubChem CID 176696808) has the molecular formula C52H58N14O3 and a molecular weight of 927.13 g/mol. Its IUPAC name is 2-N-[3-[2-(dimethylamino)ethoxy]-4-morpholin-4-ylphenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine;2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[3-[2-(dimethylamino)ethoxy]-4-morpholin-4-ylphenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine;2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
• PubChem CID: 176696808
• Molecular Formula: C52H58N14O3
• Molecular Weight: 927.13 g/mol
• Exact Mass: 926.48
• IUPAC Name: 2-N-[3-[2-(dimethylamino)ethoxy]-4-morpholin-4-ylphenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine;2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine
• SMILES: CN(C)CCOc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N1CCOCC1.COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C27H31N7O2.C25H27N7O/c1-33(2)11-16-36-25-18-21(7-8-24(25)34-12-14-35-15-13-34)31-27-28-10-9-26(32-27)30-22-17-20-5-3-4-6-23(20)29-19-22;1-31-11-13-32(14-12-31)22-8-7-19(16-23(22)33-2)29-25-26-10-9-24(30-25)28-20-15-18-5-3-4-6-21(18)27-17-20/h3-10,17-19H,11-16H2,1-2H3,(H2,28,30,31,32);3-10,15-17H,11-14H2,1-2H3,(H2,26,28,29,30)
• InChIKey: MWLGLUPOZYOUOQ-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 166.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.13
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[2-(dimethylamino)ethoxy]-4-morpholin-4-ylphenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine;2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?

The IUPAC name of 2-N-[3-[2-(dimethylamino)ethoxy]-4-morpholin-4-ylphenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine;2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine (CID 176696808) is 2-N-[3-[2-(dimethylamino)ethoxy]-4-morpholin-4-ylphenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine;2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[3-[2-(dimethylamino)ethoxy]-4-morpholin-4-ylphenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine;2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[3-[2-(dimethylamino)ethoxy]-4-morpholin-4-ylphenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine;2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine is CN(C)CCOc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N1CCOCC1.COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)ccc1N1CCN(C)CC1.

What is the InChIKey of 2-N-[3-[2-(dimethylamino)ethoxy]-4-morpholin-4-ylphenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine;2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?

The InChIKey is MWLGLUPOZYOUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2.C25H27N7O/c1-33(2)11-16-36-25-18-21(7-8-24(25)34-12-14-35-15-13-34)31-27-28-10-9-26(32-27)30-22-17-20-5-3-4-6-23(20)29-19-22;1-31-11-13-32(14-12-31)22-8-7-19(16-23(22)33-2)29-25-26-10-9-24(30-25)28-20-15-18-5-3-4-6-21(18)27-17-20/h3-10,17-19H,11-16H2,1-2H3,(H2,28,30,31,32);3-10,15-17H,11-14H2,1-2H3,(H2,26,28,29,30).

What are the key properties of 2-N-[3-[2-(dimethylamino)ethoxy]-4-morpholin-4-ylphenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine;2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine?

2-N-[3-[2-(dimethylamino)ethoxy]-4-morpholin-4-ylphenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine;2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine has a molecular weight of 927.13 g/mol, XLogP of 8.56, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-[2-(dimethylamino)ethoxy]-4-morpholin-4-ylphenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine;2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-quinolin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 176696808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).