CID 163462957

C14H18AlN5O4S — CID 163462957

IUPAC—
SMILESCOc1cc2nc(N3CCN([S-](=O)=O)CC3)nc(N)c2cc1OC.[Al+]
InChIInChI=1S/C14H18N5O4S.Al/c1-22-11-7-9-10(8-12(11)23-2)16-14(17-13(9)15)18-3-5-19(6-4-18)24(20)21;/h7-8H,3-6H2,1-2H3,(H2,15,16,17);/q-1;+1
InChIKeyZNXWPBCQWXYAID-UHFFFAOYSA-N
MW379.38 g/mol
LogP0.19
Rot. Bonds4

About CID 163462957

CID 163462957 (PubChem CID 163462957) has the molecular formula C14H18AlN5O4S and a molecular weight of 379.38 g/mol.

Molecular Properties

Compound NameCID 163462957
PubChem CID163462957
Molecular FormulaC14H18AlN5O4S
Molecular Weight379.38 g/mol
Exact Mass379.09
IUPAC Name—
SMILESCOc1cc2nc(N3CCN([S-](=O)=O)CC3)nc(N)c2cc1OC.[Al+]
InChIInChI=1S/C14H18N5O4S.Al/c1-22-11-7-9-10(8-12(11)23-2)16-14(17-13(9)15)18-3-5-19(6-4-18)24(20)21;/h7-8H,3-6H2,1-2H3,(H2,15,16,17);/q-1;+1
InChIKeyZNXWPBCQWXYAID-UHFFFAOYSA-N
XLogP0.19
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-sulfinate
CID 163462958
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
CID 3076908
2-(4-cyclopropylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 133299285
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione
CID 14231098
1,7-bis[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3,3,5,5-tetramethylheptane-1,7-dione
CID 137398803
2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 3031652
2-(4-ethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 166201599
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride
CID 45108257
(E)-1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]pent-2-en-1-one
CID 12837101
1-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]pyrrole-2,5-diol
CID 54550308
2-[4-(2-fluorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 71683147
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(thiadiazol-5-yl)ethanone
CID 163674894

Frequently Asked Questions

What is the IUPAC name of CID 163462957?
The IUPAC name of CID 163462957 (CID 163462957) is not available.
What is the SMILES notation for CID 163462957?
The canonical SMILES for CID 163462957 is COc1cc2nc(N3CCN([S-](=O)=O)CC3)nc(N)c2cc1OC.[Al+].
What is the InChIKey of CID 163462957?
The InChIKey is ZNXWPBCQWXYAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N5O4S.Al/c1-22-11-7-9-10(8-12(11)23-2)16-14(17-13(9)15)18-3-5-19(6-4-18)24(20)21;/h7-8H,3-6H2,1-2H3,(H2,15,16,17);/q-1;+1.
What are the key properties of CID 163462957?
CID 163462957 has a molecular weight of 379.38 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163462957 is sourced from PubChem (CID 163462957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).