N-[2-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)

C25H26F9N7O6 — CID 155860824

About N-[2-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)

N-[2-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155860824) has the molecular formula C25H26F9N7O6 and a molecular weight of 691.51 g/mol. Its IUPAC name is N-[2-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155860824
• Molecular Formula: C25H26F9N7O6
• Molecular Weight: 691.51 g/mol
• Exact Mass: 691.18
• IUPAC Name: N-[2-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCCC2CN(Cc3ccncc3)Cc3ccnn3C2)nc1
• InChI: InChI=1S/C19H23N7.3C2HF3O2/c1-6-21-19(22-7-1)23-10-4-17-13-25(12-16-2-8-20-9-3-16)15-18-5-11-24-26(18)14-17;3*3-2(4,5)1(6)7/h1-3,5-9,11,17H,4,10,12-15H2,(H,21,22,23);3*(H,6,7)
• InChIKey: WVHLQWPLJNGOKU-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 183.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.51
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) (CID 155860824) is N-[2-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(NCCC2CN(Cc3ccncc3)Cc3ccnn3C2)nc1.

What is the InChIKey of N-[2-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is WVHLQWPLJNGOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7.3C2HF3O2/c1-6-21-19(22-7-1)23-10-4-17-13-25(12-16-2-8-20-9-3-16)15-18-5-11-24-26(18)14-17;3*3-2(4,5)1(6)7/h1-3,5-9,11,17H,4,10,12-15H2,(H,21,22,23);3*(H,6,7).

What are the key properties of N-[2-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)?

N-[2-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 691.51 g/mol, XLogP of 4.10, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155860824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).