2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane

C26H34F3N5O2 — CID 157173583

IUPAC2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane
SMILESC.CN(C)c1nc(NC2CCC(CNCc3cc(OC(F)(F)F)ccc3O)CC2)nc2ccccc12
InChIInChI=1S/C25H30F3N5O2.CH4/c1-33(2)23-20-5-3-4-6-21(20)31-24(32-23)30-18-9-7-16(8-10-18)14-29-15-17-13-19(11-12-22(17)34)35-25(26,27)28;/h3-6,11-13,16,18,29,34H,7-10,14-15H2,1-2H3,(H,30,31,32);1H4
InChIKeyANTGFVQKGSPTCZ-UHFFFAOYSA-N
MW505.59 g/mol
LogP5.70
Rot. Bonds8

About 2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane

2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane (PubChem CID 157173583) has the molecular formula C26H34F3N5O2 and a molecular weight of 505.59 g/mol. Its IUPAC name is 2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane.

Molecular Properties

Compound Name2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane
PubChem CID157173583
Molecular FormulaC26H34F3N5O2
Molecular Weight505.59 g/mol
Exact Mass505.27
IUPAC Name2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane
SMILESC.CN(C)c1nc(NC2CCC(CNCc3cc(OC(F)(F)F)ccc3O)CC2)nc2ccccc12
InChIInChI=1S/C25H30F3N5O2.CH4/c1-33(2)23-20-5-3-4-6-21(20)31-24(32-23)30-18-9-7-16(8-10-18)14-29-15-17-13-19(11-12-22(17)34)35-25(26,27)28;/h3-6,11-13,16,18,29,34H,7-10,14-15H2,1-2H3,(H,30,31,32);1H4
InChIKeyANTGFVQKGSPTCZ-UHFFFAOYSA-N
XLogP5.70
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;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
4-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-2-methylphenol;methane
CID 161424485
2-N-[4-[(1H-indol-3-ylmethylamino)methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 157372553
2-N-[4-[[(2-fluoro-4,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 159357773
4-N,4-N-dimethyl-2-N-[4-[[(4-phenoxyphenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;methane
CID 157442287
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride
CID 68847499
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-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride
CID 87598214
2-N-[4-[[(5-bromo-2-ethoxy-3-methylphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 142229936
2-N-[4-[[(4-aminophenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 89376599
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide
CID 10228060

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane?
The IUPAC name of 2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane (CID 157173583) is 2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane.
What is the SMILES notation for 2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane?
The canonical SMILES for 2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane is C.CN(C)c1nc(NC2CCC(CNCc3cc(OC(F)(F)F)ccc3O)CC2)nc2ccccc12.
What is the InChIKey of 2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane?
The InChIKey is ANTGFVQKGSPTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O2.CH4/c1-33(2)23-20-5-3-4-6-21(20)31-24(32-23)30-18-9-7-16(8-10-18)14-29-15-17-13-19(11-12-22(17)34)35-25(26,27)28;/h3-6,11-13,16,18,29,34H,7-10,14-15H2,1-2H3,(H,30,31,32);1H4.
What are the key properties of 2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane?
2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane has a molecular weight of 505.59 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane is sourced from PubChem (CID 157173583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).