2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid

C23H24F3N7O5 — CID 44536037

IUPAC2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccccc4O)n3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N7O3.C2HF3O2/c1-26-10-12-27(13-11-26)16-8-6-15(7-9-16)23-21-22-14-18(28(30)31)20(25-21)24-17-4-2-3-5-19(17)29;3-2(4,5)1(6)7/h2-9,14,29H,10-13H2,1H3,(H2,22,23,24,25);(H,6,7)
InChIKeyXPFLWMBTDBWRGL-UHFFFAOYSA-N
MW535.48 g/mol
LogP3.96
Rot. Bonds6

About 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid

2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid (PubChem CID 44536037) has the molecular formula C23H24F3N7O5 and a molecular weight of 535.48 g/mol. Its IUPAC name is 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid
PubChem CID44536037
Molecular FormulaC23H24F3N7O5
Molecular Weight535.48 g/mol
Exact Mass535.18
IUPAC Name2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccccc4O)n3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23N7O3.C2HF3O2/c1-26-10-12-27(13-11-26)16-8-6-15(7-9-16)23-21-22-14-18(28(30)31)20(25-21)24-17-4-2-3-5-19(17)29;3-2(4,5)1(6)7/h2-9,14,29H,10-13H2,1H3,(H2,22,23,24,25);(H,6,7)
InChIKeyXPFLWMBTDBWRGL-UHFFFAOYSA-N
XLogP3.96
TPSA156.99 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.48
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid (CID 44536037) is 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid is CN1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccccc4O)n3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid?
The InChIKey is XPFLWMBTDBWRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3.C2HF3O2/c1-26-10-12-27(13-11-26)16-8-6-15(7-9-16)23-21-22-14-18(28(30)31)20(25-21)24-17-4-2-3-5-19(17)29;3-2(4,5)1(6)7/h2-9,14,29H,10-13H2,1H3,(H2,22,23,24,25);(H,6,7).
What are the key properties of 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid?
2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid has a molecular weight of 535.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).