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

C19H19F3N6O3S — CID 155825965

IUPAC[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1Cc2ccnn2CC(CNc2ncccn2)C1
InChIInChI=1S/C17H18N6OS.C2HF3O2/c24-16(15-3-1-8-25-15)22-10-13(9-20-17-18-5-2-6-19-17)11-23-14(12-22)4-7-21-23;3-2(4,5)1(6)7/h1-8,13H,9-12H2,(H,18,19,20);(H,6,7)
InChIKeyDZLIBJGWKPFBII-UHFFFAOYSA-N
MW468.46 g/mol
LogP2.75
Rot. Bonds4

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

[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155825965) has the molecular formula C19H19F3N6O3S and a molecular weight of 468.46 g/mol. Its IUPAC name is [7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155825965
Molecular FormulaC19H19F3N6O3S
Molecular Weight468.46 g/mol
Exact Mass468.12
IUPAC Name[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cccs1)N1Cc2ccnn2CC(CNc2ncccn2)C1
InChIInChI=1S/C17H18N6OS.C2HF3O2/c24-16(15-3-1-8-25-15)22-10-13(9-20-17-18-5-2-6-19-17)11-23-14(12-22)4-7-21-23;3-2(4,5)1(6)7/h1-8,13H,9-12H2,(H,18,19,20);(H,6,7)
InChIKeyDZLIBJGWKPFBII-UHFFFAOYSA-N
XLogP2.75
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155825965) is [7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cccs1)N1Cc2ccnn2CC(CNc2ncccn2)C1.
What is the InChIKey of [7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DZLIBJGWKPFBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS.C2HF3O2/c24-16(15-3-1-8-25-15)22-10-13(9-20-17-18-5-2-6-19-17)11-23-14(12-22)4-7-21-23;3-2(4,5)1(6)7/h1-8,13H,9-12H2,(H,18,19,20);(H,6,7).
What are the key properties of [7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid?
[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 468.46 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).