5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

C25H24F3N7O3S — CID 57403037

IUPAC5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC(C)(CO)Nc1nc(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C25H24F3N7O3S/c1-24(2,11-36)35-22-33-18(16-17(29)19(20(30)37)39-21(16)34-22)12-4-3-5-15(10-12)32-23(38)31-14-8-6-13(7-9-14)25(26,27)28/h3-10,36H,11,29H2,1-2H3,(H2,30,37)(H2,31,32,38)(H,33,34,35)
InChIKeyHRGJRSOYRDLURW-UHFFFAOYSA-N
MW559.57 g/mol
LogP4.89
Rot. Bonds7

About 5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 57403037) has the molecular formula C25H24F3N7O3S and a molecular weight of 559.57 g/mol. Its IUPAC name is 5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID57403037
Molecular FormulaC25H24F3N7O3S
Molecular Weight559.57 g/mol
Exact Mass559.16
IUPAC Name5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC(C)(CO)Nc1nc(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C25H24F3N7O3S/c1-24(2,11-36)35-22-33-18(16-17(29)19(20(30)37)39-21(16)34-22)12-4-3-5-15(10-12)32-23(38)31-14-8-6-13(7-9-14)25(26,27)28/h3-10,36H,11,29H2,1-2H3,(H2,30,37)(H2,31,32,38)(H,33,34,35)
InChIKeyHRGJRSOYRDLURW-UHFFFAOYSA-N
XLogP4.89
TPSA168.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.57
LogP ≤ 54.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 57403037) is 5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is CC(C)(CO)Nc1nc(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)c2c(N)c(C(N)=O)sc2n1.
What is the InChIKey of 5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is HRGJRSOYRDLURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O3S/c1-24(2,11-36)35-22-33-18(16-17(29)19(20(30)37)39-21(16)34-22)12-4-3-5-15(10-12)32-23(38)31-14-8-6-13(7-9-14)25(26,27)28/h3-10,36H,11,29H2,1-2H3,(H2,30,37)(H2,31,32,38)(H,33,34,35).
What are the key properties of 5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 559.57 g/mol, XLogP of 4.89, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 57403037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).