4-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide

C26H27F3N6OS — CID 58829612

IUPAC4-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESCN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2ccc3nc(N)ncc3c2)cs1
InChIInChI=1S/C26H27F3N6OS/c1-34(2)9-4-10-35(3)22-8-6-19(26(27,28)29)13-21(22)32-24(36)23-12-18(15-37-23)16-5-7-20-17(11-16)14-31-25(30)33-20/h5-8,11-15H,4,9-10H2,1-3H3,(H,32,36)(H2,30,31,33)
InChIKeyGVTXMLUYWWNLCE-UHFFFAOYSA-N
MW528.60 g/mol
LogP5.60
Rot. Bonds8

About 4-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide

4-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide (PubChem CID 58829612) 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-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
PubChem CID58829612
Molecular FormulaC26H27F3N6OS
Molecular Weight528.60 g/mol
Exact Mass528.19
IUPAC Name4-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESCN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2ccc3nc(N)ncc3c2)cs1
InChIInChI=1S/C26H27F3N6OS/c1-34(2)9-4-10-35(3)22-8-6-19(26(27,28)29)13-21(22)32-24(36)23-12-18(15-37-23)16-5-7-20-17(11-16)14-31-25(30)33-20/h5-8,11-15H,4,9-10H2,1-3H3,(H,32,36)(H2,30,31,33)
InChIKeyGVTXMLUYWWNLCE-UHFFFAOYSA-N
XLogP5.60
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 4-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide (CID 58829612) is 4-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 4-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide is CN(C)CCCN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cc(-c2ccc3nc(N)ncc3c2)cs1.
What is the InChIKey of 4-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is GVTXMLUYWWNLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6OS/c1-34(2)9-4-10-35(3)22-8-6-19(26(27,28)29)13-21(22)32-24(36)23-12-18(15-37-23)16-5-7-20-17(11-16)14-31-25(30)33-20/h5-8,11-15H,4,9-10H2,1-3H3,(H,32,36)(H2,30,31,33).
What are the key properties of 4-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
4-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 528.60 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoquinazolin-6-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 58829612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).