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

C24H27ClFN5O — CID 10161423

IUPAC3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzamide
SMILESCN(C)c1nc(NC2CCC(CNC(=O)c3ccc(F)c(Cl)c3)CC2)nc2ccccc12
InChIInChI=1S/C24H27ClFN5O/c1-31(2)22-18-5-3-4-6-21(18)29-24(30-22)28-17-10-7-15(8-11-17)14-27-23(32)16-9-12-20(26)19(25)13-16/h3-6,9,12-13,15,17H,7-8,10-11,14H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyVFLVARQLAWWOBJ-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.89
Rot. Bonds6

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

3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzamide (PubChem CID 10161423) 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]-4-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzamide
PubChem CID10161423
Molecular FormulaC24H27ClFN5O
Molecular Weight455.97 g/mol
Exact Mass455.19
IUPAC Name3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzamide
SMILESCN(C)c1nc(NC2CCC(CNC(=O)c3ccc(F)c(Cl)c3)CC2)nc2ccccc12
InChIInChI=1S/C24H27ClFN5O/c1-31(2)22-18-5-3-4-6-21(18)29-24(30-22)28-17-10-7-15(8-11-17)14-27-23(32)16-9-12-20(26)19(25)13-16/h3-6,9,12-13,15,17H,7-8,10-11,14H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyVFLVARQLAWWOBJ-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]-4-fluorobenzamide?
The IUPAC name of 3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzamide (CID 10161423) is 3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzamide?
The canonical SMILES for 3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzamide is CN(C)c1nc(NC2CCC(CNC(=O)c3ccc(F)c(Cl)c3)CC2)nc2ccccc12.
What is the InChIKey of 3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-fluorobenzamide?
The InChIKey is VFLVARQLAWWOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O/c1-31(2)22-18-5-3-4-6-21(18)29-24(30-22)28-17-10-7-15(8-11-17)14-27-23(32)16-9-12-20(26)19(25)13-16/h3-6,9,12-13,15,17H,7-8,10-11,14H2,1-2H3,(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]-4-fluorobenzamide?
3-chloro-N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-4-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]-4-fluorobenzamide is sourced from PubChem (CID 10161423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).