3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-fluorobenzamide

C24H27ClFN5O — CID 10115210

IUPAC3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-fluorobenzamide
SMILESCN(C)c1nc(NC2CCC(CNC(=O)c3cccc(Cl)c3F)CC2)nc2ccccc12
InChIInChI=1S/C24H27ClFN5O/c1-31(2)22-17-6-3-4-9-20(17)29-24(30-22)28-16-12-10-15(11-13-16)14-27-23(32)18-7-5-8-19(25)21(18)26/h3-9,15-16H,10-14H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyJKYDTHMFEQIMRH-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.89
Rot. Bonds6

About 3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-fluorobenzamide

3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-fluorobenzamide (PubChem CID 10115210) has the molecular formula C24H27ClFN5O and a molecular weight of 455.97 g/mol. Its IUPAC name is 3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-fluorobenzamide
PubChem CID10115210
Molecular FormulaC24H27ClFN5O
Molecular Weight455.97 g/mol
Exact Mass455.19
IUPAC Name3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-fluorobenzamide
SMILESCN(C)c1nc(NC2CCC(CNC(=O)c3cccc(Cl)c3F)CC2)nc2ccccc12
InChIInChI=1S/C24H27ClFN5O/c1-31(2)22-17-6-3-4-9-20(17)29-24(30-22)28-16-12-10-15(11-13-16)14-27-23(32)18-7-5-8-19(25)21(18)26/h3-9,15-16H,10-14H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyJKYDTHMFEQIMRH-UHFFFAOYSA-N
XLogP4.89
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-fluorobenzamide?
The IUPAC name of 3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-fluorobenzamide (CID 10115210) is 3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-fluorobenzamide?
The canonical SMILES for 3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-fluorobenzamide is CN(C)c1nc(NC2CCC(CNC(=O)c3cccc(Cl)c3F)CC2)nc2ccccc12.
What is the InChIKey of 3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-fluorobenzamide?
The InChIKey is JKYDTHMFEQIMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O/c1-31(2)22-17-6-3-4-9-20(17)29-24(30-22)28-16-12-10-15(11-13-16)14-27-23(32)18-7-5-8-19(25)21(18)26/h3-9,15-16H,10-14H2,1-2H3,(H,27,32)(H,28,29,30).
What are the key properties of 3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-fluorobenzamide?
3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-fluorobenzamide has a molecular weight of 455.97 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 10115210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).