CID 72715104

C26H29Cl2F7N5O2PRu — CID 72715104

IUPAC—
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH][CH]1.[Cl-].[Ru+2]
InChIInChI=1S/C20H23ClFN5O2.C6H6.ClH.F6P.Ru/c1-28-18-11-17-14(10-19(18)29-8-2-6-24-7-5-23)20(26-12-25-17)27-13-3-4-16(22)15(21)9-13;1-2-4-6-5-3-1;;1-7(2,3,4,5)6;/h3-4,9-12,24H,2,5-8,23H2,1H3,(H,25,26,27);1-6H;1H;;/q;;;-1;+2/p-1
InChIKeyQJRQXHLSDASRNV-UHFFFAOYSA-M
MW779.49 g/mol
LogP5.10
Rot. Bonds10

About CID 72715104

CID 72715104 (PubChem CID 72715104) has the molecular formula C26H29Cl2F7N5O2PRu and a molecular weight of 779.49 g/mol.

Molecular Properties

Compound NameCID 72715104
PubChem CID72715104
Molecular FormulaC26H29Cl2F7N5O2PRu
Molecular Weight779.49 g/mol
Exact Mass779.04
IUPAC Name—
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH][CH]1.[Cl-].[Ru+2]
InChIInChI=1S/C20H23ClFN5O2.C6H6.ClH.F6P.Ru/c1-28-18-11-17-14(10-19(18)29-8-2-6-24-7-5-23)20(26-12-25-17)27-13-3-4-16(22)15(21)9-13;1-2-4-6-5-3-1;;1-7(2,3,4,5)6;/h3-4,9-12,24H,2,5-8,23H2,1H3,(H,25,26,27);1-6H;1H;;/q;;;-1;+2/p-1
InChIKeyQJRQXHLSDASRNV-UHFFFAOYSA-M
XLogP5.10
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.49
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
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N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
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N-(3-chloro-4-fluorophenyl)-7-(3-imidazol-1-ylpropoxy)-6-methoxyquinazolin-4-amine
CID 129239945
3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide
CID 163927751
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
N-(3-chloro-4-fluorophenyl)-6-(ethoxymethoxy)-7-methoxyquinazolin-4-amine
CID 150119813
6-(3-aminopropoxy)-N-(4-fluoro-3-methylphenyl)-7-methoxyquinazolin-4-amine
CID 156814297
4-[[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethylamino]methyl]benzaldehyde;N-methylhydroxylamine
CID 143645995
N-(3-chloro-4-fluorophenyl)-6-[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 121362271

Frequently Asked Questions

What is the IUPAC name of CID 72715104?
The IUPAC name of CID 72715104 (CID 72715104) is not available.
What is the SMILES notation for CID 72715104?
The canonical SMILES for CID 72715104 is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCNCCN.F[P-](F)(F)(F)(F)F.[CH]1[CH][CH][CH][CH][CH]1.[Cl-].[Ru+2].
What is the InChIKey of CID 72715104?
The InChIKey is QJRQXHLSDASRNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23ClFN5O2.C6H6.ClH.F6P.Ru/c1-28-18-11-17-14(10-19(18)29-8-2-6-24-7-5-23)20(26-12-25-17)27-13-3-4-16(22)15(21)9-13;1-2-4-6-5-3-1;;1-7(2,3,4,5)6;/h3-4,9-12,24H,2,5-8,23H2,1H3,(H,25,26,27);1-6H;1H;;/q;;;-1;+2/p-1.
What are the key properties of CID 72715104?
CID 72715104 has a molecular weight of 779.49 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72715104 is sourced from PubChem (CID 72715104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).