[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C20H21F3N6O3S — CID 155832530

IUPAC[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1Cc2ccnn2CC(CCNc2ncccn2)C1
InChIInChI=1S/C18H20N6OS.C2HF3O2/c25-17(15-4-9-26-13-15)23-10-14(11-24-16(12-23)3-8-22-24)2-7-21-18-19-5-1-6-20-18;3-2(4,5)1(6)7/h1,3-6,8-9,13-14H,2,7,10-12H2,(H,19,20,21);(H,6,7)
InChIKeyTWSQUDFFHVJUSS-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.14
Rot. Bonds5

About [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155832530) has the molecular formula C20H21F3N6O3S and a molecular weight of 482.49 g/mol. Its IUPAC name is [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155832530
Molecular FormulaC20H21F3N6O3S
Molecular Weight482.49 g/mol
Exact Mass482.13
IUPAC Name[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1Cc2ccnn2CC(CCNc2ncccn2)C1
InChIInChI=1S/C18H20N6OS.C2HF3O2/c25-17(15-4-9-26-13-15)23-10-14(11-24-16(12-23)3-8-22-24)2-7-21-18-19-5-1-6-20-18;3-2(4,5)1(6)7/h1,3-6,8-9,13-14H,2,7,10-12H2,(H,19,20,21);(H,6,7)
InChIKeyTWSQUDFFHVJUSS-UHFFFAOYSA-N
XLogP3.14
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155832530) is [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccsc1)N1Cc2ccnn2CC(CCNc2ncccn2)C1.
What is the InChIKey of [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is TWSQUDFFHVJUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS.C2HF3O2/c25-17(15-4-9-26-13-15)23-10-14(11-24-16(12-23)3-8-22-24)2-7-21-18-19-5-1-6-20-18;3-2(4,5)1(6)7/h1,3-6,8-9,13-14H,2,7,10-12H2,(H,19,20,21);(H,6,7).
What are the key properties of [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 482.49 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).