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

C21H21F6N7O6 — CID 44528330

IUPAC3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESNCCCNc1nc(Nc2cccc(C(N)=O)c2)c2c(=O)[nH]ccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N7O2.2C2HF3O2/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;2*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);2*(H,6,7)
InChIKeyJJHQMDWQVKKXJN-UHFFFAOYSA-N
MW581.43 g/mol
LogP2.19
Rot. Bonds7

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

3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44528330) has the molecular formula C21H21F6N7O6 and a molecular weight of 581.43 g/mol. Its IUPAC name is 3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID44528330
Molecular FormulaC21H21F6N7O6
Molecular Weight581.43 g/mol
Exact Mass581.15
IUPAC Name3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESNCCCNc1nc(Nc2cccc(C(N)=O)c2)c2c(=O)[nH]ccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N7O2.2C2HF3O2/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;2*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);2*(H,6,7)
InChIKeyJJHQMDWQVKKXJN-UHFFFAOYSA-N
XLogP2.19
TPSA226.41 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.43
LogP ≤ 52.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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;bis(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;bis(2,2,2-trifluoroacetic acid) (CID 44528330) is 3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;bis(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;bis(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;bis(2,2,2-trifluoroacetic acid) is NCCCNc1nc(Nc2cccc(C(N)=O)c2)c2c(=O)[nH]ccc2n1.O=C(O)C(F)(F)F.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;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JJHQMDWQVKKXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2.2C2HF3O2/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;2*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);2*(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;bis(2,2,2-trifluoroacetic acid)?
3-[[2-(3-aminopropylamino)-5-oxo-6H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 581.43 g/mol, XLogP of 2.19, 7 rotatable bonds, 7 hydrogen bond donors, and 9 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44528330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).