3-N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-4-N-(3-chlorophenyl)-6-[5-[5-(2-morpholin-4-ylethylamino)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]quinazolin-3-ium-3,4-diamine

C46H36Cl3FN13O2+ — CID 155713811

IUPAC3-N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-4-N-(3-chlorophenyl)-6-[5-[5-(2-morpholin-4-ylethylamino)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]quinazolin-3-ium-3,4-diamine
SMILESFc1ccc(Nc2ncnc3ccc(-c4cnc(Cl)c(N[n+]5cnc6ccc(-c7cncc(-c8nnc(NCCN9CCOCC9)o8)c7)cc6c5Nc5cccc(Cl)c5)c4)cc23)cc1Cl
InChIInChI=1S/C46H35Cl3FN13O2/c47-32-2-1-3-33(20-32)58-44-36-18-28(29-16-31(23-51-22-29)45-59-60-46(65-45)52-10-11-62-12-14-64-15-13-62)5-9-40(36)56-26-63(44)61-41-19-30(24-53-42(41)49)27-4-8-39-35(17-27)43(55-25-54-39)57-34-6-7-38(50)37(48)21-34/h1-9,16-26,61H,10-15H2,(H2,52,54,55,57,60)/p+1
InChIKeyPOWMRQNMDCTGQC-UHFFFAOYSA-O
MW928.24 g/mol
LogP9.85
Rot. Bonds13

About 3-N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-4-N-(3-chlorophenyl)-6-[5-[5-(2-morpholin-4-ylethylamino)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]quinazolin-3-ium-3,4-diamine

3-N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-4-N-(3-chlorophenyl)-6-[5-[5-(2-morpholin-4-ylethylamino)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]quinazolin-3-ium-3,4-diamine (PubChem CID 155713811) has the molecular formula C46H36Cl3FN13O2+ and a molecular weight of 928.24 g/mol. Its IUPAC name is 3-N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-4-N-(3-chlorophenyl)-6-[5-[5-(2-morpholin-4-ylethylamino)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]quinazolin-3-ium-3,4-diamine.

Molecular Properties

Compound Name3-N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-4-N-(3-chlorophenyl)-6-[5-[5-(2-morpholin-4-ylethylamino)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]quinazolin-3-ium-3,4-diamine
PubChem CID155713811
Molecular FormulaC46H36Cl3FN13O2+
Molecular Weight928.24 g/mol
Exact Mass926.22
IUPAC Name3-N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-4-N-(3-chlorophenyl)-6-[5-[5-(2-morpholin-4-ylethylamino)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]quinazolin-3-ium-3,4-diamine
SMILESFc1ccc(Nc2ncnc3ccc(-c4cnc(Cl)c(N[n+]5cnc6ccc(-c7cncc(-c8nnc(NCCN9CCOCC9)o8)c7)cc6c5Nc5cccc(Cl)c5)c4)cc23)cc1Cl
InChIInChI=1S/C46H35Cl3FN13O2/c47-32-2-1-3-33(20-32)58-44-36-18-28(29-16-31(23-51-22-29)45-59-60-46(65-45)52-10-11-62-12-14-64-15-13-62)5-9-40(36)56-26-63(44)61-41-19-30(24-53-42(41)49)27-4-8-39-35(17-27)43(55-25-54-39)57-34-6-7-38(50)37(48)21-34/h1-9,16-26,61H,10-15H2,(H2,52,54,55,57,60)/p+1
InChIKeyPOWMRQNMDCTGQC-UHFFFAOYSA-O
XLogP9.85
TPSA167.84 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.24
LogP ≤ 59.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-4-N-(3-chlorophenyl)-6-[5-[5-(2-morpholin-4-ylethylamino)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]quinazolin-3-ium-3,4-diamine with MolForge

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Related Compounds

5-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine
CID 121427594
5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine
CID 132243888
6-(3-amino-4-chlorophenyl)-N-(3-chloro-4-fluorophenyl)quinolin-4-amine;6-(5-amino-6-chloro-3-pyridinyl)-N-(3-chloro-4-fluorophenyl)quinolin-4-amine;1-[2-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-2-oxoethyl]-3-(2-piperidin-1-ylethyl)urea;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine;N-(3-chloro-4-fluorophenyl)-6-[4-chloro-3-(methylsulfonylmethyl)phenyl]quinolin-4-amine;N-(3-chloro-4-fluorophenyl)-6-[6-chloro-5-(methylsulfonylmethyl)-3-pyridinyl]quinolin-4-amine
CID 157364894
1-[[5-[4-(3-chloroanilino)quinazolin-6-yl]pyridine-3-carbonyl]amino]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate
CID 158444190
5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carbonitrile;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;N-(3-chlorophenyl)-6-[5-(tetrazol-1-yl)-3-pyridinyl]quinolin-4-amine;N-(3-chlorophenyl)-6-[5-(2H-tetrazol-5-yl)-3-pyridinyl]quinolin-4-amine;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate
CID 159976193
5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carbohydrazide;N-(3-chlorophenyl)-7-(1,3,4-oxadiazol-2-yl)benzo[c][2,6]naphthyridin-5-amine
CID 160799342
6-(5-amino-6-chloro-3-pyridinyl)-N-(3-chloro-4-fluorophenyl)quinolin-4-amine;1-[2-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-2-oxoethyl]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one;methyl 5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylate
CID 160923760
1-[2-[5-[4-(3-chloroanilino)quinazolin-6-yl]-3-pyridinyl]-2-oxoethyl]-3-(2-piperidin-1-ylethyl)urea;5-[4-(3-chloroanilino)quinolin-6-yl]pyridine-3-carboxylic acid;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-N-(2-morpholin-4-ylethyl)-1,3,4-oxadiazol-2-amine;5-[5-[4-(3-chloroanilino)quinolin-6-yl]-3-pyridinyl]-3H-1,3,4-oxadiazol-2-one
CID 165049489

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-4-N-(3-chlorophenyl)-6-[5-[5-(2-morpholin-4-ylethylamino)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]quinazolin-3-ium-3,4-diamine?
The IUPAC name of 3-N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-4-N-(3-chlorophenyl)-6-[5-[5-(2-morpholin-4-ylethylamino)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]quinazolin-3-ium-3,4-diamine (CID 155713811) is 3-N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-4-N-(3-chlorophenyl)-6-[5-[5-(2-morpholin-4-ylethylamino)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]quinazolin-3-ium-3,4-diamine.
What is the SMILES notation for 3-N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-4-N-(3-chlorophenyl)-6-[5-[5-(2-morpholin-4-ylethylamino)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]quinazolin-3-ium-3,4-diamine?
The canonical SMILES for 3-N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-4-N-(3-chlorophenyl)-6-[5-[5-(2-morpholin-4-ylethylamino)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]quinazolin-3-ium-3,4-diamine is Fc1ccc(Nc2ncnc3ccc(-c4cnc(Cl)c(N[n+]5cnc6ccc(-c7cncc(-c8nnc(NCCN9CCOCC9)o8)c7)cc6c5Nc5cccc(Cl)c5)c4)cc23)cc1Cl.
What is the InChIKey of 3-N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-4-N-(3-chlorophenyl)-6-[5-[5-(2-morpholin-4-ylethylamino)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]quinazolin-3-ium-3,4-diamine?
The InChIKey is POWMRQNMDCTGQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H35Cl3FN13O2/c47-32-2-1-3-33(20-32)58-44-36-18-28(29-16-31(23-51-22-29)45-59-60-46(65-45)52-10-11-62-12-14-64-15-13-62)5-9-40(36)56-26-63(44)61-41-19-30(24-53-42(41)49)27-4-8-39-35(17-27)43(55-25-54-39)57-34-6-7-38(50)37(48)21-34/h1-9,16-26,61H,10-15H2,(H2,52,54,55,57,60)/p+1.
What are the key properties of 3-N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-4-N-(3-chlorophenyl)-6-[5-[5-(2-morpholin-4-ylethylamino)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]quinazolin-3-ium-3,4-diamine?
3-N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-4-N-(3-chlorophenyl)-6-[5-[5-(2-morpholin-4-ylethylamino)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]quinazolin-3-ium-3,4-diamine has a molecular weight of 928.24 g/mol, XLogP of 9.85, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]-4-N-(3-chlorophenyl)-6-[5-[5-(2-morpholin-4-ylethylamino)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]quinazolin-3-ium-3,4-diamine is sourced from PubChem (CID 155713811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).