4-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide

C26H27F3N6OS — CID 69466844

IUPAC4-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESCN(C)CCCCNc1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2ccc3nc(N)ncc3c2)cs1
InChIInChI=1S/C26H27F3N6OS/c1-35(2)10-4-3-9-31-21-8-6-19(26(27,28)29)13-22(21)33-24(36)23-12-18(15-37-23)16-5-7-20-17(11-16)14-32-25(30)34-20/h5-8,11-15,31H,3-4,9-10H2,1-2H3,(H,33,36)(H2,30,32,34)
InChIKeyXXDHOFDKFYCQQQ-UHFFFAOYSA-N
MW528.60 g/mol
LogP5.97
Rot. Bonds9

About 4-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide

4-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide (PubChem CID 69466844) has the molecular formula C26H27F3N6OS and a molecular weight of 528.60 g/mol. Its IUPAC name is 4-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
PubChem CID69466844
Molecular FormulaC26H27F3N6OS
Molecular Weight528.60 g/mol
Exact Mass528.19
IUPAC Name4-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESCN(C)CCCCNc1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2ccc3nc(N)ncc3c2)cs1
InChIInChI=1S/C26H27F3N6OS/c1-35(2)10-4-3-9-31-21-8-6-19(26(27,28)29)13-22(21)33-24(36)23-12-18(15-37-23)16-5-7-20-17(11-16)14-32-25(30)34-20/h5-8,11-15,31H,3-4,9-10H2,1-2H3,(H,33,36)(H2,30,32,34)
InChIKeyXXDHOFDKFYCQQQ-UHFFFAOYSA-N
XLogP5.97
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 4-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide (CID 69466844) is 4-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 4-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide is CN(C)CCCCNc1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2ccc3nc(N)ncc3c2)cs1.
What is the InChIKey of 4-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is XXDHOFDKFYCQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6OS/c1-35(2)10-4-3-9-31-21-8-6-19(26(27,28)29)13-22(21)33-24(36)23-12-18(15-37-23)16-5-7-20-17(11-16)14-32-25(30)34-20/h5-8,11-15,31H,3-4,9-10H2,1-2H3,(H,33,36)(H2,30,32,34).
What are the key properties of 4-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
4-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 528.60 g/mol, XLogP of 5.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoquinazolin-6-yl)-N-[2-[4-(dimethylamino)butylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 69466844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).