2-N-[4-[3-(3,4-difluorophenyl)propylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride

C25H33Cl2F2N5 — CID 68848328

IUPAC2-N-[4-[3-(3,4-difluorophenyl)propylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride
SMILESCN(C)c1nc(NC2CCC(NCCCc3ccc(F)c(F)c3)CC2)nc2ccccc12.Cl.Cl
InChIInChI=1S/C25H31F2N5.2ClH/c1-32(2)24-20-7-3-4-8-23(20)30-25(31-24)29-19-12-10-18(11-13-19)28-15-5-6-17-9-14-21(26)22(27)16-17;;/h3-4,7-9,14,16,18-19,28H,5-6,10-13,15H2,1-2H3,(H,29,30,31);2*1H
InChIKeyMVZWORDGGFAIND-UHFFFAOYSA-N
MW512.48 g/mol
LogP5.76
Rot. Bonds8

About 2-N-[4-[3-(3,4-difluorophenyl)propylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride

2-N-[4-[3-(3,4-difluorophenyl)propylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride (PubChem CID 68848328) has the molecular formula C25H33Cl2F2N5 and a molecular weight of 512.48 g/mol. Its IUPAC name is 2-N-[4-[3-(3,4-difluorophenyl)propylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride.

Molecular Properties

Compound Name2-N-[4-[3-(3,4-difluorophenyl)propylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride
PubChem CID68848328
Molecular FormulaC25H33Cl2F2N5
Molecular Weight512.48 g/mol
Exact Mass511.21
IUPAC Name2-N-[4-[3-(3,4-difluorophenyl)propylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride
SMILESCN(C)c1nc(NC2CCC(NCCCc3ccc(F)c(F)c3)CC2)nc2ccccc12.Cl.Cl
InChIInChI=1S/C25H31F2N5.2ClH/c1-32(2)24-20-7-3-4-8-23(20)30-25(31-24)29-19-12-10-18(11-13-19)28-15-5-6-17-9-14-21(26)22(27)16-17;;/h3-4,7-9,14,16,18-19,28H,5-6,10-13,15H2,1-2H3,(H,29,30,31);2*1H
InChIKeyMVZWORDGGFAIND-UHFFFAOYSA-N
XLogP5.76
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-[4-[3-(3,4-difluorophenyl)propylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride with MolForge

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Related Compounds

2-N-[4-[(4-aminophenyl)methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 89376623
2-N-[4-[6-[4-(dimethylamino)phenyl]hexyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 142231011
[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl 3,4-difluorobenzoate
CID 68885559
4-N,4-N-dimethyl-2-N-[4-[[3-(trifluoromethyl)phenyl]methylamino]cyclohexyl]quinazoline-2,4-diamine;methane
CID 158892668
2-(3,4-difluorophenoxy)-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]propanamide
CID 11397235
2-N-[4-[[4-[2-(diethylaminooxy)ethyl]phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 162072200
4-N,4-N-dimethyl-2-N-[4-(thiophen-3-ylmethylamino)cyclohexyl]quinazoline-2,4-diamine;methane
CID 160509911
2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 160651399
4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 68883216
1-cyclopropyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612634
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-(1-benzothiophen-3-ylmethylamino)cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
CID 157417375

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[3-(3,4-difluorophenyl)propylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride?
The IUPAC name of 2-N-[4-[3-(3,4-difluorophenyl)propylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride (CID 68848328) is 2-N-[4-[3-(3,4-difluorophenyl)propylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride.
What is the SMILES notation for 2-N-[4-[3-(3,4-difluorophenyl)propylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride?
The canonical SMILES for 2-N-[4-[3-(3,4-difluorophenyl)propylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride is CN(C)c1nc(NC2CCC(NCCCc3ccc(F)c(F)c3)CC2)nc2ccccc12.Cl.Cl.
What is the InChIKey of 2-N-[4-[3-(3,4-difluorophenyl)propylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride?
The InChIKey is MVZWORDGGFAIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5.2ClH/c1-32(2)24-20-7-3-4-8-23(20)30-25(31-24)29-19-12-10-18(11-13-19)28-15-5-6-17-9-14-21(26)22(27)16-17;;/h3-4,7-9,14,16,18-19,28H,5-6,10-13,15H2,1-2H3,(H,29,30,31);2*1H.
What are the key properties of 2-N-[4-[3-(3,4-difluorophenyl)propylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride?
2-N-[4-[3-(3,4-difluorophenyl)propylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride has a molecular weight of 512.48 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[3-(3,4-difluorophenyl)propylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride is sourced from PubChem (CID 68848328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).