4-[(2,6-diaminopyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride

C26H23Cl2N9O3 — CID 67200499

IUPAC4-[(2,6-diaminopyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride
SMILESCl.Cl.Nc1cc(Nc2ccc(C(=O)Nc3ccc(Nc4ccnc5ccc([N+](=O)[O-])cc45)cc3)cc2)nc(N)n1
InChIInChI=1S/C26H21N9O3.2ClH/c27-23-14-24(34-26(28)33-23)31-17-3-1-15(2-4-17)25(36)32-18-7-5-16(6-8-18)30-22-11-12-29-21-10-9-19(35(37)38)13-20(21)22;;/h1-14H,(H,29,30)(H,32,36)(H5,27,28,31,33,34);2*1H
InChIKeyOKNCQOGSYMMFAE-UHFFFAOYSA-N
MW580.44 g/mol
LogP5.68
Rot. Bonds7

About 4-[(2,6-diaminopyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride

4-[(2,6-diaminopyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride (PubChem CID 67200499) has the molecular formula C26H23Cl2N9O3 and a molecular weight of 580.44 g/mol. Its IUPAC name is 4-[(2,6-diaminopyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name4-[(2,6-diaminopyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride
PubChem CID67200499
Molecular FormulaC26H23Cl2N9O3
Molecular Weight580.44 g/mol
Exact Mass579.13
IUPAC Name4-[(2,6-diaminopyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride
SMILESCl.Cl.Nc1cc(Nc2ccc(C(=O)Nc3ccc(Nc4ccnc5ccc([N+](=O)[O-])cc45)cc3)cc2)nc(N)n1
InChIInChI=1S/C26H21N9O3.2ClH/c27-23-14-24(34-26(28)33-23)31-17-3-1-15(2-4-17)25(36)32-18-7-5-16(6-8-18)30-22-11-12-29-21-10-9-19(35(37)38)13-20(21)22;;/h1-14H,(H,29,30)(H,32,36)(H5,27,28,31,33,34);2*1H
InChIKeyOKNCQOGSYMMFAE-UHFFFAOYSA-N
XLogP5.68
TPSA187.01 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.44
LogP ≤ 55.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 4-[(2,6-diaminopyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride?
The IUPAC name of 4-[(2,6-diaminopyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride (CID 67200499) is 4-[(2,6-diaminopyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride.
What is the SMILES notation for 4-[(2,6-diaminopyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride?
The canonical SMILES for 4-[(2,6-diaminopyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride is Cl.Cl.Nc1cc(Nc2ccc(C(=O)Nc3ccc(Nc4ccnc5ccc([N+](=O)[O-])cc45)cc3)cc2)nc(N)n1.
What is the InChIKey of 4-[(2,6-diaminopyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride?
The InChIKey is OKNCQOGSYMMFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N9O3.2ClH/c27-23-14-24(34-26(28)33-23)31-17-3-1-15(2-4-17)25(36)32-18-7-5-16(6-8-18)30-22-11-12-29-21-10-9-19(35(37)38)13-20(21)22;;/h1-14H,(H,29,30)(H,32,36)(H5,27,28,31,33,34);2*1H.
What are the key properties of 4-[(2,6-diaminopyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride?
4-[(2,6-diaminopyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride has a molecular weight of 580.44 g/mol, XLogP of 5.68, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-diaminopyrimidin-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide;dihydrochloride is sourced from PubChem (CID 67200499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).