CID 163884892

C27H27ClFN4O3S+ — CID 163884892

IUPAC—
SMILESC=C(F)/C=C(\C)COc1ccc(Nc2ncnc3ccc(-c4ccn(CC[S+](C)(=O)O)c4)cc23)cc1Cl
InChIInChI=1S/C27H26ClFN4O3S/c1-18(12-19(2)29)16-36-26-7-5-22(14-24(26)28)32-27-23-13-20(4-6-25(23)30-17-31-27)21-8-9-33(15-21)10-11-37(3,34)35/h4-9,12-15,17H,2,10-11,16H2,1,3H3,(H-,30,31,32,34,35)/p+1/b18-12+
InChIKeyPWMMSVGRGZLDNC-LDADJPATSA-O
MW542.06 g/mol
LogP6.91
Rot. Bonds10

About CID 163884892

CID 163884892 (PubChem CID 163884892) has the molecular formula C27H27ClFN4O3S+ and a molecular weight of 542.06 g/mol.

Molecular Properties

Compound NameCID 163884892
PubChem CID163884892
Molecular FormulaC27H27ClFN4O3S+
Molecular Weight542.06 g/mol
Exact Mass541.15
IUPAC Name—
SMILESC=C(F)/C=C(\C)COc1ccc(Nc2ncnc3ccc(-c4ccn(CC[S+](C)(=O)O)c4)cc23)cc1Cl
InChIInChI=1S/C27H26ClFN4O3S/c1-18(12-19(2)29)16-36-26-7-5-22(14-24(26)28)32-27-23-13-20(4-6-25(23)30-17-31-27)21-8-9-33(15-21)10-11-37(3,34)35/h4-9,12-15,17H,2,10-11,16H2,1,3H3,(H-,30,31,32,34,35)/p+1/b18-12+
InChIKeyPWMMSVGRGZLDNC-LDADJPATSA-O
XLogP6.91
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.06
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 163884892 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol
CID 143748447
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(cyclopropylmethyl)pyrrol-3-yl]quinazolin-4-amine
CID 141179829
1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-2-ol
CID 143748853
N-[1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]pyrrolidin-3-yl]acetamide
CID 143748807
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(oxetan-2-ylmethyl)pyrrol-3-yl]quinazolin-4-amine
CID 143748620
1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide
CID 143748518
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[1-(pyrrolidin-3-ylmethyl)pyrrol-3-yl]quinazolin-4-amine
CID 143748679
6-[1-(1-amino-2-cyclopropylethyl)pyrrol-3-yl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
CID 174562892
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane
CID 171539522
N-(3-chloro-4-fluorophenyl)-6-[4-chloro-3-(methylamino)phenyl]quinazolin-4-amine;formaldehyde
CID 142344379
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine
CID 71662570
N-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine
CID 126723913

Frequently Asked Questions

What is the IUPAC name of CID 163884892?
The IUPAC name of CID 163884892 (CID 163884892) is not available.
What is the SMILES notation for CID 163884892?
The canonical SMILES for CID 163884892 is C=C(F)/C=C(\C)COc1ccc(Nc2ncnc3ccc(-c4ccn(CC[S+](C)(=O)O)c4)cc23)cc1Cl.
What is the InChIKey of CID 163884892?
The InChIKey is PWMMSVGRGZLDNC-LDADJPATSA-O. The full InChI is InChI=1S/C27H26ClFN4O3S/c1-18(12-19(2)29)16-36-26-7-5-22(14-24(26)28)32-27-23-13-20(4-6-25(23)30-17-31-27)21-8-9-33(15-21)10-11-37(3,34)35/h4-9,12-15,17H,2,10-11,16H2,1,3H3,(H-,30,31,32,34,35)/p+1/b18-12+.
What are the key properties of CID 163884892?
CID 163884892 has a molecular weight of 542.06 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163884892 is sourced from PubChem (CID 163884892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).