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

C23H23Cl2F2N5O — CID 11271875

IUPAC3,4-dichloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide
SMILESCN(C)c1nc(NC2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)nc2cc(F)c(F)cc12
InChIInChI=1S/C23H23Cl2F2N5O/c1-32(2)21-15-10-18(26)19(27)11-20(15)30-23(31-21)29-14-6-4-13(5-7-14)28-22(33)12-3-8-16(24)17(25)9-12/h3,8-11,13-14H,4-7H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyISQSLTJGOCGGTP-UHFFFAOYSA-N
MW494.37 g/mol
LogP5.43
Rot. Bonds5

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

3,4-dichloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide (PubChem CID 11271875) has the molecular formula C23H23Cl2F2N5O and a molecular weight of 494.37 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide
PubChem CID11271875
Molecular FormulaC23H23Cl2F2N5O
Molecular Weight494.37 g/mol
Exact Mass493.12
IUPAC Name3,4-dichloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide
SMILESCN(C)c1nc(NC2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)nc2cc(F)c(F)cc12
InChIInChI=1S/C23H23Cl2F2N5O/c1-32(2)21-15-10-18(26)19(27)11-20(15)30-23(31-21)29-14-6-4-13(5-7-14)28-22(33)12-3-8-16(24)17(25)9-12/h3,8-11,13-14H,4-7H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyISQSLTJGOCGGTP-UHFFFAOYSA-N
XLogP5.43
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.37
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide (CID 11271875) is 3,4-dichloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide is CN(C)c1nc(NC2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)nc2cc(F)c(F)cc12.
What is the InChIKey of 3,4-dichloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide?
The InChIKey is ISQSLTJGOCGGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F2N5O/c1-32(2)21-15-10-18(26)19(27)11-20(15)30-23(31-21)29-14-6-4-13(5-7-14)28-22(33)12-3-8-16(24)17(25)9-12/h3,8-11,13-14H,4-7H2,1-2H3,(H,28,33)(H,29,30,31).
What are the key properties of 3,4-dichloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide?
3,4-dichloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide has a molecular weight of 494.37 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-[[4-(dimethylamino)-6,7-difluoroquinazolin-2-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 11271875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).