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

C21H25F3N6O3 — CID 155827475

IUPACcyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1=CCCCC1)N1Cc2ccnn2CC(CNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O.C2HF3O2/c26-18(16-5-2-1-3-6-16)24-12-15(11-22-19-20-8-4-9-21-19)13-25-17(14-24)7-10-23-25;3-2(4,5)1(6)7/h4-5,7-10,15H,1-3,6,11-14H2,(H,20,21,22);(H,6,7)
InChIKeyGHIFYWXSTKAUKI-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.88
Rot. Bonds4

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

cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155827475) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155827475
Molecular FormulaC21H25F3N6O3
Molecular Weight466.46 g/mol
Exact Mass466.19
IUPAC Namecyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1=CCCCC1)N1Cc2ccnn2CC(CNc2ncccn2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N6O.C2HF3O2/c26-18(16-5-2-1-3-6-16)24-12-15(11-22-19-20-8-4-9-21-19)13-25-17(14-24)7-10-23-25;3-2(4,5)1(6)7/h4-5,7-10,15H,1-3,6,11-14H2,(H,20,21,22);(H,6,7)
InChIKeyGHIFYWXSTKAUKI-UHFFFAOYSA-N
XLogP2.88
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide dihydrochloride
CID 70724697
N-[1-(2-pyrimidinyl)-3-piperidinyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70785953
N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118745998
N-[2-(5-cyclopentyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155826358
(3-Fluorophenyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155831137
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
2-Cyclopropyl-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155839511
N-[2-[5-(cyclopentylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155839992
2-[7-[2-(Pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155842725
[7-[2-(Pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155848100
2-(Dimethylamino)-1-[7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155850259
(6-Methyl-2-pyridinyl)-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155852398

Frequently Asked Questions

What is the IUPAC name of cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid (CID 155827475) is cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid is O=C(C1=CCCCC1)N1Cc2ccnn2CC(CNc2ncccn2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GHIFYWXSTKAUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O.C2HF3O2/c26-18(16-5-2-1-3-6-16)24-12-15(11-22-19-20-8-4-9-21-19)13-25-17(14-24)7-10-23-25;3-2(4,5)1(6)7/h4-5,7-10,15H,1-3,6,11-14H2,(H,20,21,22);(H,6,7).
What are the key properties of cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid?
cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexen-1-yl-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).