N-[3-chloro-4-(4-methylpiperazin-2-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine

C25H29ClFN9O — CID 91528322

About N-[3-chloro-4-(4-methylpiperazin-2-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine

N-[3-chloro-4-(4-methylpiperazin-2-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine (PubChem CID 91528322) has the molecular formula C25H29ClFN9O and a molecular weight of 526.02 g/mol. Its IUPAC name is N-[3-chloro-4-(4-methylpiperazin-2-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-(4-methylpiperazin-2-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine
• PubChem CID: 91528322
• Molecular Formula: C25H29ClFN9O
• Molecular Weight: 526.02 g/mol
• Exact Mass: 525.22
• IUPAC Name: N-[3-chloro-4-(4-methylpiperazin-2-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine
• SMILES: CN1CCNC(c2ccc(Nc3ccc(C/N=N/c4ncc(F)c(N5CCOCC5)n4)nc3)cc2Cl)C1
• InChI: InChI=1S/C25H29ClFN9O/c1-35-7-6-28-23(16-35)20-5-4-17(12-21(20)26)32-19-3-2-18(29-13-19)14-31-34-25-30-15-22(27)24(33-25)36-8-10-37-11-9-36/h2-5,12-13,15,23,28,32H,6-11,14,16H2,1H3/b34-31+
• InChIKey: QTXRHZONUNXOTC-WUVHBKSUSA-N
• XLogP: 4.10
• TPSA: 103.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.02
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-methylpiperazin-2-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine?

The IUPAC name of N-[3-chloro-4-(4-methylpiperazin-2-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine (CID 91528322) is N-[3-chloro-4-(4-methylpiperazin-2-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine.

What is the SMILES notation for N-[3-chloro-4-(4-methylpiperazin-2-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine?

The canonical SMILES for N-[3-chloro-4-(4-methylpiperazin-2-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine is CN1CCNC(c2ccc(Nc3ccc(C/N=N/c4ncc(F)c(N5CCOCC5)n4)nc3)cc2Cl)C1.

What is the InChIKey of N-[3-chloro-4-(4-methylpiperazin-2-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine?

The InChIKey is QTXRHZONUNXOTC-WUVHBKSUSA-N. The full InChI is InChI=1S/C25H29ClFN9O/c1-35-7-6-28-23(16-35)20-5-4-17(12-21(20)26)32-19-3-2-18(29-13-19)14-31-34-25-30-15-22(27)24(33-25)36-8-10-37-11-9-36/h2-5,12-13,15,23,28,32H,6-11,14,16H2,1H3/b34-31+.

What are the key properties of N-[3-chloro-4-(4-methylpiperazin-2-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine?

N-[3-chloro-4-(4-methylpiperazin-2-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine has a molecular weight of 526.02 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(4-methylpiperazin-2-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine is sourced from PubChem (CID 91528322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).