1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C24H23F3N6OS — CID 141467363

IUPAC1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCNc1nc(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nc2ccsc12
InChIInChI=1S/C24H23F3N6OS/c1-33(2)13-12-28-22-20-19(11-14-35-20)30-21(32-22)15-7-9-16(10-8-15)29-23(34)31-18-6-4-3-5-17(18)24(25,26)27/h3-11,14H,12-13H2,1-2H3,(H,28,30,32)(H2,29,31,34)
InChIKeyPHDUYTFKCILZFD-UHFFFAOYSA-N
MW500.55 g/mol
LogP5.99
Rot. Bonds7

About 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 141467363) has the molecular formula C24H23F3N6OS and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID141467363
Molecular FormulaC24H23F3N6OS
Molecular Weight500.55 g/mol
Exact Mass500.16
IUPAC Name1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN(C)CCNc1nc(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nc2ccsc12
InChIInChI=1S/C24H23F3N6OS/c1-33(2)13-12-28-22-20-19(11-14-35-20)30-21(32-22)15-7-9-16(10-8-15)29-23(34)31-18-6-4-3-5-17(18)24(25,26)27/h3-11,14H,12-13H2,1-2H3,(H,28,30,32)(H2,29,31,34)
InChIKeyPHDUYTFKCILZFD-UHFFFAOYSA-N
XLogP5.99
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-(4-fluorophenyl)urea
CID 118711316
N-(2-acetamidoethyl)-4-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 121062071
1-N-[2-(dimethylamino)ethyl]-3-N-[2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053233
1-(4-chlorophenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 727784
1-[2-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42809310
N-(2-tert-butylphenyl)-5-[2-(dimethylamino)ethylamino]pyridine-2-carboxamide
CID 109185554
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 58797162
1-[4-(5-butyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 122455356
2-N-tert-butyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 146234446
1-[4-[4-chloro-6-(2-hydroxyethylamino)-5-methylsulfanylpyrimidin-2-yl]phenyl]-3-phenylurea
CID 88918816
1-(2-tert-butylphenyl)-3-(4-methylphenyl)urea
CID 841120
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 141467363) is 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is CN(C)CCNc1nc(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)nc2ccsc12.
What is the InChIKey of 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is PHDUYTFKCILZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6OS/c1-33(2)13-12-28-22-20-19(11-14-35-20)30-21(32-22)15-7-9-16(10-8-15)29-23(34)31-18-6-4-3-5-17(18)24(25,26)27/h3-11,14H,12-13H2,1-2H3,(H,28,30,32)(H2,29,31,34).
What are the key properties of 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 500.55 g/mol, XLogP of 5.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 141467363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).