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

C22H27F3N6O3 — CID 155835828

IUPAC2-(cyclohexen-1-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1=CCCCC1)N1Cc2ccnn2CC(CNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N6O.C2HF3O2/c27-19(11-16-5-2-1-3-6-16)25-13-17(12-23-20-21-8-4-9-22-20)14-26-18(15-25)7-10-24-26;3-2(4,5)1(6)7/h4-5,7-10,17H,1-3,6,11-15H2,(H,21,22,23);(H,6,7)
InChIKeyQDESKAJBWGMERL-UHFFFAOYSA-N
MW480.49 g/mol
LogP3.27
Rot. Bonds5

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

2-(cyclohexen-1-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155835828) has the molecular formula C22H27F3N6O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155835828
Molecular FormulaC22H27F3N6O3
Molecular Weight480.49 g/mol
Exact Mass480.21
IUPAC Name2-(cyclohexen-1-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CC1=CCCCC1)N1Cc2ccnn2CC(CNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N6O.C2HF3O2/c27-19(11-16-5-2-1-3-6-16)25-13-17(12-23-20-21-8-4-9-22-20)14-26-18(15-25)7-10-24-26;3-2(4,5)1(6)7/h4-5,7-10,17H,1-3,6,11-15H2,(H,21,22,23);(H,6,7)
InChIKeyQDESKAJBWGMERL-UHFFFAOYSA-N
XLogP3.27
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclohexen-1-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155835828) is 2-(cyclohexen-1-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(CC1=CCCCC1)N1Cc2ccnn2CC(CNc2ncccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QDESKAJBWGMERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O.C2HF3O2/c27-19(11-16-5-2-1-3-6-16)25-13-17(12-23-20-21-8-4-9-22-20)14-26-18(15-25)7-10-24-26;3-2(4,5)1(6)7/h4-5,7-10,17H,1-3,6,11-15H2,(H,21,22,23);(H,6,7).
What are the key properties of 2-(cyclohexen-1-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid?
2-(cyclohexen-1-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 480.49 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).