3-[(1-amino-3-iminobutyl)amino]-5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid

C22H19ClFN7O2 — CID 89140494

IUPAC3-[(1-amino-3-iminobutyl)amino]-5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILES[H]/N=C(\C)CC(N)Nc1ncc2c(n1)c(Nc1ccc(F)c(Cl)c1)nc1cc(C(=O)O)ccc12
InChIInChI=1S/C22H19ClFN7O2/c1-10(25)6-18(26)30-22-27-9-14-13-4-2-11(21(32)33)7-17(13)29-20(19(14)31-22)28-12-3-5-16(24)15(23)8-12/h2-5,7-9,18,25H,6,26H2,1H3,(H,28,29)(H,32,33)(H,27,30,31)/b25-10+
InChIKeyVBGOLOJYTPIVBF-KIBLKLHPSA-N
MW467.89 g/mol
LogP4.54
Rot. Bonds7

About 3-[(1-amino-3-iminobutyl)amino]-5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid

3-[(1-amino-3-iminobutyl)amino]-5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (PubChem CID 89140494) has the molecular formula C22H19ClFN7O2 and a molecular weight of 467.89 g/mol. Its IUPAC name is 3-[(1-amino-3-iminobutyl)amino]-5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name3-[(1-amino-3-iminobutyl)amino]-5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
PubChem CID89140494
Molecular FormulaC22H19ClFN7O2
Molecular Weight467.89 g/mol
Exact Mass467.13
IUPAC Name3-[(1-amino-3-iminobutyl)amino]-5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
SMILES[H]/N=C(\C)CC(N)Nc1ncc2c(n1)c(Nc1ccc(F)c(Cl)c1)nc1cc(C(=O)O)ccc12
InChIInChI=1S/C22H19ClFN7O2/c1-10(25)6-18(26)30-22-27-9-14-13-4-2-11(21(32)33)7-17(13)29-20(19(14)31-22)28-12-3-5-16(24)15(23)8-12/h2-5,7-9,18,25H,6,26H2,1H3,(H,28,29)(H,32,33)(H,27,30,31)/b25-10+
InChIKeyVBGOLOJYTPIVBF-KIBLKLHPSA-N
XLogP4.54
TPSA149.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.89
LogP ≤ 54.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-3-iminobutyl)amino]-5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The IUPAC name of 3-[(1-amino-3-iminobutyl)amino]-5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid (CID 89140494) is 3-[(1-amino-3-iminobutyl)amino]-5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid.
What is the SMILES notation for 3-[(1-amino-3-iminobutyl)amino]-5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The canonical SMILES for 3-[(1-amino-3-iminobutyl)amino]-5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is [H]/N=C(\C)CC(N)Nc1ncc2c(n1)c(Nc1ccc(F)c(Cl)c1)nc1cc(C(=O)O)ccc12.
What is the InChIKey of 3-[(1-amino-3-iminobutyl)amino]-5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
The InChIKey is VBGOLOJYTPIVBF-KIBLKLHPSA-N. The full InChI is InChI=1S/C22H19ClFN7O2/c1-10(25)6-18(26)30-22-27-9-14-13-4-2-11(21(32)33)7-17(13)29-20(19(14)31-22)28-12-3-5-16(24)15(23)8-12/h2-5,7-9,18,25H,6,26H2,1H3,(H,28,29)(H,32,33)(H,27,30,31)/b25-10+.
What are the key properties of 3-[(1-amino-3-iminobutyl)amino]-5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid?
3-[(1-amino-3-iminobutyl)amino]-5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid has a molecular weight of 467.89 g/mol, XLogP of 4.54, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-3-iminobutyl)amino]-5-(3-chloro-4-fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid is sourced from PubChem (CID 89140494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).