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

C28H35F3N6O3S — CID 44527189

IUPAC4-(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
SMILESCC(C)N1CCC(NC(=O)N2CCCN(c3ncnc4cc(-c5ccccc5)sc34)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N6OS.C2HF3O2/c1-19(2)30-13-9-21(10-14-30)29-26(33)32-12-6-11-31(15-16-32)25-24-22(27-18-28-25)17-23(34-24)20-7-4-3-5-8-20;3-2(4,5)1(6)7/h3-5,7-8,17-19,21H,6,9-16H2,1-2H3,(H,29,33);(H,6,7)
InChIKeyJAMSOQHEJQDZOJ-UHFFFAOYSA-N
MW592.69 g/mol
LogP5.09
Rot. Bonds4

About 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

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 (PubChem CID 44527189) has the molecular formula C28H35F3N6O3S and a molecular weight of 592.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID44527189
Molecular FormulaC28H35F3N6O3S
Molecular Weight592.69 g/mol
Exact Mass592.24
IUPAC Name4-(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
SMILESCC(C)N1CCC(NC(=O)N2CCCN(c3ncnc4cc(-c5ccccc5)sc34)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N6OS.C2HF3O2/c1-19(2)30-13-9-21(10-14-30)29-26(33)32-12-6-11-31(15-16-32)25-24-22(27-18-28-25)17-23(34-24)20-7-4-3-5-8-20;3-2(4,5)1(6)7/h3-5,7-8,17-19,21H,6,9-16H2,1-2H3,(H,29,33);(H,6,7)
InChIKeyJAMSOQHEJQDZOJ-UHFFFAOYSA-N
XLogP5.09
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N4-[3-(dimethylamino)propyl]-N2-methyl-6-(4-piperazin-1-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 76325262
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
N-cyclopropyl-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 11957228
N-[3-[butyl(ethyl)amino]propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-piperidinecarboxamide
CID 16193912
N-(2,4-difluorophenyl)-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 20889883
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
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCC(NC(=O)N2CCCN(c3ncnc4cc(-c5ccccc5)sc34)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is JAMSOQHEJQDZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6OS.C2HF3O2/c1-19(2)30-13-9-21(10-14-30)29-26(33)32-12-6-11-31(15-16-32)25-24-22(27-18-28-25)17-23(34-24)20-7-4-3-5-8-20;3-2(4,5)1(6)7/h3-5,7-8,17-19,21H,6,9-16H2,1-2H3,(H,29,33);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 592.69 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44527189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).