3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;2,2,2-trifluoroacetic acid

C19H20F3N7O4 — CID 45480868

IUPAC3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESNCCCNc1nc(Nc2cccc(C(N)=O)c2)c2c(=O)[nH]ccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N7O2.C2HF3O2/c18-6-2-7-21-17-23-12-5-8-20-16(26)13(12)15(24-17)22-11-4-1-3-10(9-11)14(19)25;3-2(4,5)1(6)7/h1,3-5,8-9H,2,6-7,18H2,(H2,19,25)(H,20,26)(H2,21,22,23,24);(H,6,7)
InChIKeyGVROZILWODJAED-UHFFFAOYSA-N
MW467.41 g/mol
LogP1.55
Rot. Bonds7

About 3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;2,2,2-trifluoroacetic acid

3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 45480868) has the molecular formula C19H20F3N7O4 and a molecular weight of 467.41 g/mol. Its IUPAC name is 3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;2,2,2-trifluoroacetic acid
PubChem CID45480868
Molecular FormulaC19H20F3N7O4
Molecular Weight467.41 g/mol
Exact Mass467.15
IUPAC Name3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESNCCCNc1nc(Nc2cccc(C(N)=O)c2)c2c(=O)[nH]ccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N7O2.C2HF3O2/c18-6-2-7-21-17-23-12-5-8-20-16(26)13(12)15(24-17)22-11-4-1-3-10(9-11)14(19)25;3-2(4,5)1(6)7/h1,3-5,8-9H,2,6-7,18H2,(H2,19,25)(H,20,26)(H2,21,22,23,24);(H,6,7)
InChIKeyGVROZILWODJAED-UHFFFAOYSA-N
XLogP1.55
TPSA189.11 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.41
LogP ≤ 51.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;2,2,2-trifluoroacetic acid (CID 45480868) is 3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;2,2,2-trifluoroacetic acid is NCCCNc1nc(Nc2cccc(C(N)=O)c2)c2c(=O)[nH]ccc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is GVROZILWODJAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2.C2HF3O2/c18-6-2-7-21-17-23-12-5-8-20-16(26)13(12)15(24-17)22-11-4-1-3-10(9-11)14(19)25;3-2(4,5)1(6)7/h1,3-5,8-9H,2,6-7,18H2,(H2,19,25)(H,20,26)(H2,21,22,23,24);(H,6,7).
What are the key properties of 3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 467.41 g/mol, XLogP of 1.55, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45480868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).