2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane

C27H38FN5O2 — CID 159357773

IUPAC2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
SMILESC.COc1cc(F)c(CNCC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)cc1OC
InChIInChI=1S/C26H34FN5O2.CH4/c1-32(2)25-20-7-5-6-8-22(20)30-26(31-25)29-19-11-9-17(10-12-19)15-28-16-18-13-23(33-3)24(34-4)14-21(18)27;/h5-8,13-14,17,19,28H,9-12,15-16H2,1-4H3,(H,29,30,31);1H4
InChIKeyLIDIDGFDJWSNPP-UHFFFAOYSA-N
MW483.63 g/mol
LogP5.25
Rot. Bonds9

About 2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane

2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane (PubChem CID 159357773) has the molecular formula C27H38FN5O2 and a molecular weight of 483.63 g/mol. Its IUPAC name is 2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane.

Molecular Properties

Compound Name2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
PubChem CID159357773
Molecular FormulaC27H38FN5O2
Molecular Weight483.63 g/mol
Exact Mass483.30
IUPAC Name2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
SMILESC.COc1cc(F)c(CNCC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)cc1OC
InChIInChI=1S/C26H34FN5O2.CH4/c1-32(2)25-20-7-5-6-8-22(20)30-26(31-25)29-19-11-9-17(10-12-19)15-28-16-18-13-23(33-3)24(34-4)14-21(18)27;/h5-8,13-14,17,19,28H,9-12,15-16H2,1-4H3,(H,29,30,31);1H4
InChIKeyLIDIDGFDJWSNPP-UHFFFAOYSA-N
XLogP5.25
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane with MolForge

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Related Compounds

2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 160651399
3-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-2,6-dimethoxyphenol
CID 70995703
4-N,4-N-dimethyl-2-N-[4-[[(2,3,5,6-tetrafluorophenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;molecular hydrogen
CID 142229564
2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 157372553
2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane
CID 157173583
2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 89376599
4-N,4-N-dimethyl-2-N-[4-[[(2,4,6-triethoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine
CID 70995700
1-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-3-[(2-fluorophenyl)methyl]urea
CID 69476095
4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane
CID 157442287
4-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-2-methylphenol;methane
CID 161424485
2-N-[4-[(furan-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 161444301
2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 142229936

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
The IUPAC name of 2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane (CID 159357773) is 2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane.
What is the SMILES notation for 2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
The canonical SMILES for 2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane is C.COc1cc(F)c(CNCC2CCC(Nc3nc(N(C)C)c4ccccc4n3)CC2)cc1OC.
What is the InChIKey of 2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
The InChIKey is LIDIDGFDJWSNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5O2.CH4/c1-32(2)25-20-7-5-6-8-22(20)30-26(31-25)29-19-11-9-17(10-12-19)15-28-16-18-13-23(33-3)24(34-4)14-21(18)27;/h5-8,13-14,17,19,28H,9-12,15-16H2,1-4H3,(H,29,30,31);1H4.
What are the key properties of 2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane has a molecular weight of 483.63 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane is sourced from PubChem (CID 159357773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).