1-[2-(dimethylamino)ethyl]-3-[1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-yl]urea;2,2,2-trifluoroacetic acid

C22H25F3N6O3S — CID 44527183

IUPAC1-[2-(dimethylamino)ethyl]-3-[1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-yl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)NC1CN(c2ncnc3cc(-c4ccccc4)sc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N6OS.C2HF3O2/c1-25(2)9-8-21-20(27)24-15-11-26(12-15)19-18-16(22-13-23-19)10-17(28-18)14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,10,13,15H,8-9,11-12H2,1-2H3,(H2,21,24,27);(H,6,7)
InChIKeyRQJGPHYKAHCHEI-UHFFFAOYSA-N
MW510.54 g/mol
LogP3.04
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-3-[1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-yl]urea;2,2,2-trifluoroacetic acid

1-[2-(dimethylamino)ethyl]-3-[1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44527183) has the molecular formula C22H25F3N6O3S and a molecular weight of 510.54 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID44527183
Molecular FormulaC22H25F3N6O3S
Molecular Weight510.54 g/mol
Exact Mass510.17
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-yl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)NC1CN(c2ncnc3cc(-c4ccccc4)sc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N6OS.C2HF3O2/c1-25(2)9-8-21-20(27)24-15-11-26(12-15)19-18-16(22-13-23-19)10-17(28-18)14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,10,13,15H,8-9,11-12H2,1-2H3,(H2,21,24,27);(H,6,7)
InChIKeyRQJGPHYKAHCHEI-UHFFFAOYSA-N
XLogP3.04
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-(dimethylamino)ethyl]-3-[1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-yl]urea;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

N4-[3-(dimethylamino)propyl]-N2-methyl-6-phenyl-thieno[3,2-d]pyrimidine-2,4-diamine
CID 76310732
N4-[3-(dimethylamino)propyl]-N2-methyl-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 76328815
N4-[3-(dimethylamino)propyl]-N2-methyl-6-[6-(trifluoromethyl)-3-pyridyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 76328816
3-[4-(2-{Thieno[3,2-d]pyrimidin-4-ylamino}ethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 25138099
1-[[6-(4-Fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]propan-2-ol
CID 16311815
N-[2-(dimethylamino)ethyl]-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 44527185
4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-N-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 44527189
4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-N-(2-piperidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 44527191
4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 44527193
4-[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 44527195
(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 44527825
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(thiophen-2-ylmethyl)pentanamide;2,2,2-trifluoroacetic acid
CID 44527863

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-yl]urea;2,2,2-trifluoroacetic acid (CID 44527183) is 1-[2-(dimethylamino)ethyl]-3-[1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-yl]urea;2,2,2-trifluoroacetic acid is CN(C)CCNC(=O)NC1CN(c2ncnc3cc(-c4ccccc4)sc23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is RQJGPHYKAHCHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS.C2HF3O2/c1-25(2)9-8-21-20(27)24-15-11-26(12-15)19-18-16(22-13-23-19)10-17(28-18)14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,10,13,15H,8-9,11-12H2,1-2H3,(H2,21,24,27);(H,6,7).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-yl]urea;2,2,2-trifluoroacetic acid?
1-[2-(dimethylamino)ethyl]-3-[1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 510.54 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[1-(6-phenylthieno[3,2-d]pyrimidin-4-yl)azetidin-3-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).