CID 163591195

C24H31Cl2N4O5S+ — CID 163591195

IUPAC—
SMILESCCCC[S+](=O)(O)N1CCOC(COc2cc3c(cc2OC)c(Nc2ccc(Cl)c(Cl)c2)nn3C)C1
InChIInChI=1S/C24H30Cl2N4O5S/c1-4-5-10-36(31,32)30-8-9-34-17(14-30)15-35-23-13-21-18(12-22(23)33-3)24(28-29(21)2)27-16-6-7-19(25)20(26)11-16/h6-7,11-13,17H,4-5,8-10,14-15H2,1-3H3,(H-,27,28,31,32)/p+1
InChIKeyCESMWTSZULZTED-UHFFFAOYSA-O
MW558.51 g/mol
LogP5.40
Rot. Bonds10

About CID 163591195

CID 163591195 (PubChem CID 163591195) has the molecular formula C24H31Cl2N4O5S+ and a molecular weight of 558.51 g/mol.

Molecular Properties

Compound NameCID 163591195
PubChem CID163591195
Molecular FormulaC24H31Cl2N4O5S+
Molecular Weight558.51 g/mol
Exact Mass557.14
IUPAC Name—
SMILESCCCC[S+](=O)(O)N1CCOC(COc2cc3c(cc2OC)c(Nc2ccc(Cl)c(Cl)c2)nn3C)C1
InChIInChI=1S/C24H30Cl2N4O5S/c1-4-5-10-36(31,32)30-8-9-34-17(14-30)15-35-23-13-21-18(12-22(23)33-3)24(28-29(21)2)27-16-6-7-19(25)20(26)11-16/h6-7,11-13,17H,4-5,8-10,14-15H2,1-3H3,(H-,27,28,31,32)/p+1
InChIKeyCESMWTSZULZTED-UHFFFAOYSA-O
XLogP5.40
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.51
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[[4-(5-aminopentyl)morpholin-2-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 142852402
7-[[4-[diazo(ethylamino)methyl]morpholin-2-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 163576178
4-[2-[[4-(4-chloro-3-methylanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1,4-oxazepan-4-yl]butan-1-ol
CID 142852291
7-[(4-butylsulfonylmorpholin-4-ium-2-yl)methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 142852602
N-(3,4-dichlorophenyl)-6-methoxy-7-(oxepan-2-ylmethoxy)quinazolin-4-amine
CID 153068829
4-(3,4-dichloroanilino)-7-[(4-ethylmorpholin-2-yl)methoxy]quinazolin-6-ol
CID 66838580
CID 142852608
CID 142852608
7-[[(3R,9aS)-3,4,6,7,9,9a-hexahydro-1H-[1,4]oxazino[3,4-c][1,4]oxazin-3-yl]methoxy]-N-(4-chloro-3-methylphenyl)-6-methoxyquinazolin-4-amine;fluoromethane
CID 142852302
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-[(2S)-2-(2-methoxyethoxymethyl)morpholin-4-yl]propoxy]quinazolin-4-amine
CID 72545632
7-[[(3aS,6aR)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methoxy]-N-(3,4-dichlorophenyl)-6-methoxyquinazolin-4-amine
CID 10073562
7-[[(8aR)-1,3,5,6,8,8a-hexahydro-[1,3]thiazolo[4,3-c][1,4]oxazin-6-yl]methoxy]-N-(4-chloro-3-methylphenyl)-6-methoxyquinazolin-4-amine
CID 58013770
tert-butyl 2-[[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]morpholine-4-carboxylate
CID 142675028

Frequently Asked Questions

What is the IUPAC name of CID 163591195?
The IUPAC name of CID 163591195 (CID 163591195) is not available.
What is the SMILES notation for CID 163591195?
The canonical SMILES for CID 163591195 is CCCC[S+](=O)(O)N1CCOC(COc2cc3c(cc2OC)c(Nc2ccc(Cl)c(Cl)c2)nn3C)C1.
What is the InChIKey of CID 163591195?
The InChIKey is CESMWTSZULZTED-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30Cl2N4O5S/c1-4-5-10-36(31,32)30-8-9-34-17(14-30)15-35-23-13-21-18(12-22(23)33-3)24(28-29(21)2)27-16-6-7-19(25)20(26)11-16/h6-7,11-13,17H,4-5,8-10,14-15H2,1-3H3,(H-,27,28,31,32)/p+1.
What are the key properties of CID 163591195?
CID 163591195 has a molecular weight of 558.51 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163591195 is sourced from PubChem (CID 163591195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).