CID 155728412

C26H27FIN4O2- — CID 155728412

IUPAC—
SMILESCCOC(C)COc1cc(-c2ccc(F)cc2)cc2c(NCC3=C[I-]N=C(C)C=C3)ncnc12
InChIInChI=1S/C26H27FIN4O2/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,4,14-15H2,1-3H3,(H,29,30,31)/q-1
InChIKeyPZKXXEPCKIAUMT-UHFFFAOYSA-N
MW573.43 g/mol
LogP2.57
Rot. Bonds9

About CID 155728412

CID 155728412 (PubChem CID 155728412) has the molecular formula C26H27FIN4O2- and a molecular weight of 573.43 g/mol.

Molecular Properties

Compound NameCID 155728412
PubChem CID155728412
Molecular FormulaC26H27FIN4O2-
Molecular Weight573.43 g/mol
Exact Mass573.12
IUPAC Name—
SMILESCCOC(C)COc1cc(-c2ccc(F)cc2)cc2c(NCC3=C[I-]N=C(C)C=C3)ncnc12
InChIInChI=1S/C26H27FIN4O2/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,4,14-15H2,1-3H3,(H,29,30,31)/q-1
InChIKeyPZKXXEPCKIAUMT-UHFFFAOYSA-N
XLogP2.57
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 155728411
CID 155728411
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
N',N'-diethyl-N-[6-(4-fluorophenyl)-8-methoxyquinazolin-4-yl]propane-1,3-diamine
CID 155728509
[4-[[6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-yl]oxymethyl]piperidin-1-yl]-methoxymethanol
CID 167090414
N-[4-[(Z)-but-2-en-2-yl]imino-2,5-dimethylheptan-3-yl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine
CID 155728403
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
ethyl 2-[6-(4-fluorophenyl)-4-[[(Z)-2-methylidene-5-methyliminohex-3-enyl]amino]quinazolin-8-yl]oxyacetate
CID 155728542
6-(4-fluorophenyl)-4-[(6-methylpyridazin-3-yl)methylamino]quinazolin-8-ol
CID 155339950
6-(4-fluorophenyl)-8-methoxy-N-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 155728566

Frequently Asked Questions

What is the IUPAC name of CID 155728412?
The IUPAC name of CID 155728412 (CID 155728412) is not available.
What is the SMILES notation for CID 155728412?
The canonical SMILES for CID 155728412 is CCOC(C)COc1cc(-c2ccc(F)cc2)cc2c(NCC3=C[I-]N=C(C)C=C3)ncnc12.
What is the InChIKey of CID 155728412?
The InChIKey is PZKXXEPCKIAUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FIN4O2/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,4,14-15H2,1-3H3,(H,29,30,31)/q-1.
What are the key properties of CID 155728412?
CID 155728412 has a molecular weight of 573.43 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155728412 is sourced from PubChem (CID 155728412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).