N-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide

C24H26ClF2N5O — CID 68886216

IUPACN-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCN(C)c1nc(NC2CCC(C(=O)NCc3c(F)ccc(Cl)c3F)CC2)nc2ccccc12
InChIInChI=1S/C24H26ClF2N5O/c1-32(2)22-16-5-3-4-6-20(16)30-24(31-22)29-15-9-7-14(8-10-15)23(33)28-13-17-19(26)12-11-18(25)21(17)27/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyJAAWDQXHLRKEAN-UHFFFAOYSA-N
MW473.96 g/mol
LogP4.91
Rot. Bonds6

About N-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide

N-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 68886216) has the molecular formula C24H26ClF2N5O and a molecular weight of 473.96 g/mol. Its IUPAC name is N-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID68886216
Molecular FormulaC24H26ClF2N5O
Molecular Weight473.96 g/mol
Exact Mass473.18
IUPAC NameN-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCN(C)c1nc(NC2CCC(C(=O)NCc3c(F)ccc(Cl)c3F)CC2)nc2ccccc12
InChIInChI=1S/C24H26ClF2N5O/c1-32(2)22-16-5-3-4-6-20(16)30-24(31-22)29-15-9-7-14(8-10-15)23(33)28-13-17-19(26)12-11-18(25)21(17)27/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyJAAWDQXHLRKEAN-UHFFFAOYSA-N
XLogP4.91
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[(2,5-dichlorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide
CID 68885134
N-[(2-chlorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide
CID 68959773
4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carboxamide
CID 68885137
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide
CID 69015517
4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 68883216
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-[[(2,3,5,6-tetrafluorophenyl)methylamino]methyl]cyclohexyl]quinazoline-2,4-diamine;molecular hydrogen
CID 142229564
[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl 3,4-difluorobenzoate
CID 68885559
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluoro-3-methylbenzamide
CID 10296688
benzyl 4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxylate
CID 68886825
1-(4-chloro-2-methylphenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
CID 68957723
1-benzhydryl-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]urea
CID 69473453

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide (CID 68886216) is N-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide is CN(C)c1nc(NC2CCC(C(=O)NCc3c(F)ccc(Cl)c3F)CC2)nc2ccccc12.
What is the InChIKey of N-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is JAAWDQXHLRKEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF2N5O/c1-32(2)22-16-5-3-4-6-20(16)30-24(31-22)29-15-9-7-14(8-10-15)23(33)28-13-17-19(26)12-11-18(25)21(17)27/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H,28,33)(H,29,30,31).
What are the key properties of N-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide?
N-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 473.96 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 68886216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).