4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine

C41H42F2N8O2 — CID 71519363

IUPAC4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NCc2ccc(F)cc2)nc(Nc2ccc(OCCCCCOc3ccc(Nc4nc(C)cc(NCc5ccc(F)cc5)n4)cc3)cc2)n1
InChIInChI=1S/C41H42F2N8O2/c1-28-24-38(44-26-30-6-10-32(42)11-7-30)50-40(46-28)48-34-14-18-36(19-15-34)52-22-4-3-5-23-53-37-20-16-35(17-21-37)49-41-47-29(2)25-39(51-41)45-27-31-8-12-33(43)13-9-31/h6-21,24-25H,3-5,22-23,26-27H2,1-2H3,(H2,44,46,48,50)(H2,45,47,49,51)
InChIKeyRKOOAFHUDDFXKN-UHFFFAOYSA-N
MW716.84 g/mol
LogP9.50
Rot. Bonds18

About 4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine

4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 71519363) has the molecular formula C41H42F2N8O2 and a molecular weight of 716.84 g/mol. Its IUPAC name is 4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine
PubChem CID71519363
Molecular FormulaC41H42F2N8O2
Molecular Weight716.84 g/mol
Exact Mass716.34
IUPAC Name4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NCc2ccc(F)cc2)nc(Nc2ccc(OCCCCCOc3ccc(Nc4nc(C)cc(NCc5ccc(F)cc5)n4)cc3)cc2)n1
InChIInChI=1S/C41H42F2N8O2/c1-28-24-38(44-26-30-6-10-32(42)11-7-30)50-40(46-28)48-34-14-18-36(19-15-34)52-22-4-3-5-23-53-37-20-16-35(17-21-37)49-41-47-29(2)25-39(51-41)45-27-31-8-12-33(43)13-9-31/h6-21,24-25H,3-5,22-23,26-27H2,1-2H3,(H2,44,46,48,50)(H2,45,47,49,51)
InChIKeyRKOOAFHUDDFXKN-UHFFFAOYSA-N
XLogP9.50
TPSA118.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.84
LogP ≤ 59.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine (CID 71519363) is 4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine is Cc1cc(NCc2ccc(F)cc2)nc(Nc2ccc(OCCCCCOc3ccc(Nc4nc(C)cc(NCc5ccc(F)cc5)n4)cc3)cc2)n1.
What is the InChIKey of 4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is RKOOAFHUDDFXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42F2N8O2/c1-28-24-38(44-26-30-6-10-32(42)11-7-30)50-40(46-28)48-34-14-18-36(19-15-34)52-22-4-3-5-23-53-37-20-16-35(17-21-37)49-41-47-29(2)25-39(51-41)45-27-31-8-12-33(43)13-9-31/h6-21,24-25H,3-5,22-23,26-27H2,1-2H3,(H2,44,46,48,50)(H2,45,47,49,51).
What are the key properties of 4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine?
4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 716.84 g/mol, XLogP of 9.50, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-fluorophenyl)methyl]-2-N-[4-[5-[4-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenoxy]pentoxy]phenyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 71519363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).