3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide

C29H32F3N7O2S — CID 69062279

IUPAC3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide
SMILESCCN(CC)CCNC(=O)CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H32F3N7O2S/c1-3-39(4-2)15-14-34-23(40)13-12-22-24(25-26(33)35-17-36-27(25)42-22)18-8-10-20(11-9-18)37-28(41)38-21-7-5-6-19(16-21)29(30,31)32/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,34,40)(H2,33,35,36)(H2,37,38,41)
InChIKeyULBUDSWFNQZIMO-UHFFFAOYSA-N
MW599.68 g/mol
LogP5.99
Rot. Bonds11

About 3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide

3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide (PubChem CID 69062279) has the molecular formula C29H32F3N7O2S and a molecular weight of 599.68 g/mol. Its IUPAC name is 3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide
PubChem CID69062279
Molecular FormulaC29H32F3N7O2S
Molecular Weight599.68 g/mol
Exact Mass599.23
IUPAC Name3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide
SMILESCCN(CC)CCNC(=O)CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H32F3N7O2S/c1-3-39(4-2)15-14-34-23(40)13-12-22-24(25-26(33)35-17-36-27(25)42-22)18-8-10-20(11-9-18)37-28(41)38-21-7-5-6-19(16-21)29(30,31)32/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,34,40)(H2,33,35,36)(H2,37,38,41)
InChIKeyULBUDSWFNQZIMO-UHFFFAOYSA-N
XLogP5.99
TPSA125.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 69058182
(E)-N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 69058611
1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-hydroxy-4-methylphenyl)urea
CID 69062505
1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea
CID 69062002
1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea
CID 69056645
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 69058067
3-(diethylamino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 109030749
1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
CID 6540015
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10127473
N-[4-[4-amino-6-(2-hydroxyethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-2-(3-methylphenyl)acetamide
CID 69055065
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid
CID 172778182
N-[4-(hydroxyamino)-4-oxobutyl]-5-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 165417060

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide?
The IUPAC name of 3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide (CID 69062279) is 3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide.
What is the SMILES notation for 3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide?
The canonical SMILES for 3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide is CCN(CC)CCNC(=O)CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide?
The InChIKey is ULBUDSWFNQZIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O2S/c1-3-39(4-2)15-14-34-23(40)13-12-22-24(25-26(33)35-17-36-27(25)42-22)18-8-10-20(11-9-18)37-28(41)38-21-7-5-6-19(16-21)29(30,31)32/h5-11,16-17H,3-4,12-15H2,1-2H3,(H,34,40)(H2,33,35,36)(H2,37,38,41).
What are the key properties of 3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide?
3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide has a molecular weight of 599.68 g/mol, XLogP of 5.99, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-[2-(diethylamino)ethyl]propanamide is sourced from PubChem (CID 69062279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).