3-chloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide

C23H24ClF2N5O — CID 11271127

IUPAC3-chloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide
SMILESCN(C)c1nc(NC2CCC(NC(=O)c3cccc(Cl)c3)CC2)nc2cc(F)c(F)cc12
InChIInChI=1S/C23H24ClF2N5O/c1-31(2)21-17-11-18(25)19(26)12-20(17)29-23(30-21)28-16-8-6-15(7-9-16)27-22(32)13-4-3-5-14(24)10-13/h3-5,10-12,15-16H,6-9H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyKGJDRMHUOUKFOR-UHFFFAOYSA-N
MW459.93 g/mol
LogP4.78
Rot. Bonds5

About 3-chloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide

3-chloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide (PubChem CID 11271127) has the molecular formula C23H24ClF2N5O and a molecular weight of 459.93 g/mol. Its IUPAC name is 3-chloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide
PubChem CID11271127
Molecular FormulaC23H24ClF2N5O
Molecular Weight459.93 g/mol
Exact Mass459.16
IUPAC Name3-chloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide
SMILESCN(C)c1nc(NC2CCC(NC(=O)c3cccc(Cl)c3)CC2)nc2cc(F)c(F)cc12
InChIInChI=1S/C23H24ClF2N5O/c1-31(2)21-17-11-18(25)19(26)12-20(17)29-23(30-21)28-16-8-6-15(7-9-16)27-22(32)13-4-3-5-14(24)10-13/h3-5,10-12,15-16H,6-9H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyKGJDRMHUOUKFOR-UHFFFAOYSA-N
XLogP4.78
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 54.78
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)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide (CID 11271127) is 3-chloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide is CN(C)c1nc(NC2CCC(NC(=O)c3cccc(Cl)c3)CC2)nc2cc(F)c(F)cc12.
What is the InChIKey of 3-chloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide?
The InChIKey is KGJDRMHUOUKFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF2N5O/c1-31(2)21-17-11-18(25)19(26)12-20(17)29-23(30-21)28-16-8-6-15(7-9-16)27-22(32)13-4-3-5-14(24)10-13/h3-5,10-12,15-16H,6-9H2,1-2H3,(H,27,32)(H,28,29,30).
What are the key properties of 3-chloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide?
3-chloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide has a molecular weight of 459.93 g/mol, XLogP of 4.78, 5 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)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 11271127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).