1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid)

C29H24ClF9N6O7S — CID 160694793

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid)

1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid) (PubChem CID 160694793) has the molecular formula C29H24ClF9N6O7S and a molecular weight of 807.05 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 160694793
• Molecular Formula: C29H24ClF9N6O7S
• Molecular Weight: 807.05 g/mol
• Exact Mass: 806.10
• IUPAC Name: 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid)
• SMILES: Nc1ncnc2cc(CN3CCN(Cc4ccc(-c5ccc(Cl)s5)cn4)CC3=O)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H21ClN6OS.3C2HF3O2/c24-21-6-5-20(32-21)16-2-3-17(26-10-16)12-29-7-8-30(22(31)13-29)11-15-1-4-18-19(9-15)27-14-28-23(18)25;3*3-2(4,5)1(6)7/h1-6,9-10,14H,7-8,11-13H2,(H2,25,27,28);3*(H,6,7)
• InChIKey: RPVZYQKVBTZLJW-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 200.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.05
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid) (CID 160694793) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid) is Nc1ncnc2cc(CN3CCN(Cc4ccc(-c5ccc(Cl)s5)cn4)CC3=O)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is RPVZYQKVBTZLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6OS.3C2HF3O2/c24-21-6-5-20(32-21)16-2-3-17(26-10-16)12-29-7-8-30(22(31)13-29)11-15-1-4-18-19(9-15)27-14-28-23(18)25;3*3-2(4,5)1(6)7/h1-6,9-10,14H,7-8,11-13H2,(H2,25,27,28);3*(H,6,7).

What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid)?

1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 807.05 g/mol, XLogP of 5.73, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 160694793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).