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

C24H29F3N6O3S — CID 44527185

IUPACN-[2-(dimethylamino)ethyl]-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)N1CCCN(c2ncnc3cc(-c4ccccc4)sc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N6OS.C2HF3O2/c1-26(2)12-9-23-22(29)28-11-6-10-27(13-14-28)21-20-18(24-16-25-21)15-19(30-20)17-7-4-3-5-8-17;3-2(4,5)1(6)7/h3-5,7-8,15-16H,6,9-14H2,1-2H3,(H,23,29);(H,6,7)
InChIKeyNSUDZWBCZOHPLY-UHFFFAOYSA-N
MW538.60 g/mol
LogP3.77
Rot. Bonds5

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

N-[2-(dimethylamino)ethyl]-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527185) has the molecular formula C24H29F3N6O3S and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44527185
Molecular FormulaC24H29F3N6O3S
Molecular Weight538.60 g/mol
Exact Mass538.20
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)N1CCCN(c2ncnc3cc(-c4ccccc4)sc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N6OS.C2HF3O2/c1-26(2)12-9-23-22(29)28-11-6-10-27(13-14-28)21-20-18(24-16-25-21)15-19(30-20)17-7-4-3-5-8-17;3-2(4,5)1(6)7/h3-5,7-8,15-16H,6,9-14H2,1-2H3,(H,23,29);(H,6,7)
InChIKeyNSUDZWBCZOHPLY-UHFFFAOYSA-N
XLogP3.77
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
4-(7-methylthieno[3,2-d]pyrimidin-4-yl)-N-phenyltetrahydropyrazine-1(2H)-carboxamide
CID 2808490
1-[[6-(4-Fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]propan-2-ol
CID 16311815
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
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
1-[3-(4-Aminothieno[3,2-d]pyrimidin-6-yl)phenyl]-3-phenylurea
CID 44528605

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is N-[2-(dimethylamino)ethyl]-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CCNC(=O)N1CCCN(c2ncnc3cc(-c4ccccc4)sc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NSUDZWBCZOHPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS.C2HF3O2/c1-26(2)12-9-23-22(29)28-11-6-10-27(13-14-28)21-20-18(24-16-25-21)15-19(30-20)17-7-4-3-5-8-17;3-2(4,5)1(6)7/h3-5,7-8,15-16H,6,9-14H2,1-2H3,(H,23,29);(H,6,7).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(dimethylamino)ethyl]-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 538.60 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).