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)

C21H27F6N7O5 — CID 155850259

IUPAC2-(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)
SMILESCN(C)CC(=O)N1Cc2ccnn2CC(CCNc2ncccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N7O.2C2HF3O2/c1-22(2)13-16(25)23-10-14(11-24-15(12-23)5-9-21-24)4-8-20-17-18-6-3-7-19-17;2*3-2(4,5)1(6)7/h3,5-7,9,14H,4,8,10-13H2,1-2H3,(H,18,19,20);2*(H,6,7)
InChIKeyVZTKNIUBPBNWIG-UHFFFAOYSA-N
MW571.48 g/mol
LogP1.96
Rot. Bonds6

About 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)

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) (PubChem CID 155850259) has the molecular formula C21H27F6N7O5 and a molecular weight of 571.48 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-(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)
PubChem CID155850259
Molecular FormulaC21H27F6N7O5
Molecular Weight571.48 g/mol
Exact Mass571.20
IUPAC Name2-(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)
SMILESCN(C)CC(=O)N1Cc2ccnn2CC(CCNc2ncccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N7O.2C2HF3O2/c1-22(2)13-16(25)23-10-14(11-24-15(12-23)5-9-21-24)4-8-20-17-18-6-3-7-19-17;2*3-2(4,5)1(6)7/h3,5-7,9,14H,4,8,10-13H2,1-2H3,(H,18,19,20);2*(H,6,7)
InChIKeyVZTKNIUBPBNWIG-UHFFFAOYSA-N
XLogP1.96
TPSA153.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.48
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CN(C)CC(=O)N1Cc2ccnn2CC(CCNc2ncccn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is VZTKNIUBPBNWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O.2C2HF3O2/c1-22(2)13-16(25)23-10-14(11-24-15(12-23)5-9-21-24)4-8-20-17-18-6-3-7-19-17;2*3-2(4,5)1(6)7/h3,5-7,9,14H,4,8,10-13H2,1-2H3,(H,18,19,20);2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 571.48 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 155850259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).