CID 155728411

C27H28FILiN4O2-3 — CID 155728411

IUPAC—
SMILES[CH2-]COC([CH2-])COc1cc(-c2ccc(F)cc2)cc2c(NCC3=C[I-]N=C(C)C=C3)ncnc12.[CH3-].[Li+]
InChIInChI=1S/C26H25FIN4O2.CH3.Li/c1-4-33-18(3)15-34-24-12-21(20-7-9-22(27)10-8-20)11-23-25(24)30-16-31-26(23)29-14-19-6-5-17(2)32-28-13-19;;/h5-13,16,18H,1,3-4,14-15H2,2H3,(H,29,30,31);1H3;/q-3;-1;+1
InChIKeyPGDGRJACKWUENO-UHFFFAOYSA-N
MW593.39 g/mol
LogP-0.35
Rot. Bonds9

About CID 155728411

CID 155728411 (PubChem CID 155728411) has the molecular formula C27H28FILiN4O2-3 and a molecular weight of 593.39 g/mol.

Molecular Properties

Compound NameCID 155728411
PubChem CID155728411
Molecular FormulaC27H28FILiN4O2-3
Molecular Weight593.39 g/mol
Exact Mass593.14
IUPAC Name—
SMILES[CH2-]COC([CH2-])COc1cc(-c2ccc(F)cc2)cc2c(NCC3=C[I-]N=C(C)C=C3)ncnc12.[CH3-].[Li+]
InChIInChI=1S/C26H25FIN4O2.CH3.Li/c1-4-33-18(3)15-34-24-12-21(20-7-9-22(27)10-8-20)11-23-25(24)30-16-31-26(23)29-14-19-6-5-17(2)32-28-13-19;;/h5-13,16,18H,1,3-4,14-15H2,2H3,(H,29,30,31);1H3;/q-3;-1;+1
InChIKeyPGDGRJACKWUENO-UHFFFAOYSA-N
XLogP-0.35
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.39
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

CID 155728412
CID 155728412
N-[(5-chloropyrimidin-2-yl)methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine
CID 155728512
6-(4-fluorophenyl)-8-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]quinazolin-4-amine
CID 155340253
N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine
CID 155364757
[4-[[6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-yl]oxymethyl]piperidin-1-yl]-methoxymethanol
CID 167090414
N',N'-diethyl-N-[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]propane-1,3-diamine
CID 155728509
6-(4-fluorophenyl)-8-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine
CID 155339893
(2E)-3-[[[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]amino]methyl]penta-2,4-dienethial
CID 155364863
6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-ol
CID 155339950
6-(4-fluorophenyl)-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]quinazoline-8-sulfonamide
CID 155728662
6-(4-fluorophenyl)-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 155728566
2-[6-(4-fluorophenyl)-4-[(1-methylpiperidin-4-yl)methylamino]quinazolin-8-yl]oxyacetyl chloride
CID 169006597

Frequently Asked Questions

What is the IUPAC name of CID 155728411?
The IUPAC name of CID 155728411 (CID 155728411) is not available.
What is the SMILES notation for CID 155728411?
The canonical SMILES for CID 155728411 is [CH2-]COC([CH2-])COc1cc(-c2ccc(F)cc2)cc2c(NCC3=C[I-]N=C(C)C=C3)ncnc12.[CH3-].[Li+].
What is the InChIKey of CID 155728411?
The InChIKey is PGDGRJACKWUENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FIN4O2.CH3.Li/c1-4-33-18(3)15-34-24-12-21(20-7-9-22(27)10-8-20)11-23-25(24)30-16-31-26(23)29-14-19-6-5-17(2)32-28-13-19;;/h5-13,16,18H,1,3-4,14-15H2,2H3,(H,29,30,31);1H3;/q-3;-1;+1.
What are the key properties of CID 155728411?
CID 155728411 has a molecular weight of 593.39 g/mol, XLogP of -0.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155728411 is sourced from PubChem (CID 155728411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).