CID 90259834

C19H19AsN6OS — CID 90259834

IUPAC—
SMILESCOc1cccc2c1nc([As])n1nc(CN3Cc4nc(C(C)C)sc4C3)nc21
InChIInChI=1S/C19H19AsN6OS/c1-10(2)18-21-12-7-25(8-14(12)28-18)9-15-22-17-11-5-4-6-13(27-3)16(11)23-19(20)26(17)24-15/h4-6,10H,7-9H2,1-3H3
InChIKeyIIQBNHZFDSBVCZ-UHFFFAOYSA-N
MW454.39 g/mol
LogP2.18
Rot. Bonds4

About CID 90259834

CID 90259834 (PubChem CID 90259834) has the molecular formula C19H19AsN6OS and a molecular weight of 454.39 g/mol.

Molecular Properties

Compound NameCID 90259834
PubChem CID90259834
Molecular FormulaC19H19AsN6OS
Molecular Weight454.39 g/mol
Exact Mass454.06
IUPAC Name—
SMILESCOc1cccc2c1nc([As])n1nc(CN3Cc4nc(C(C)C)sc4C3)nc21
InChIInChI=1S/C19H19AsN6OS/c1-10(2)18-21-12-7-25(8-14(12)28-18)9-15-22-17-11-5-4-6-13(27-3)16(11)23-19(20)26(17)24-15/h4-6,10H,7-9H2,1-3H3
InChIKeyIIQBNHZFDSBVCZ-UHFFFAOYSA-N
XLogP2.18
TPSA68.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 76901136
2-[(4-bromo-6,8-dihydro-5H-1,7-naphthyridin-7-yl)methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 90258161
2-[[4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 123373427
1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-ol
CID 162684779
7-methoxy-2-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 169285900
2-(3,4-dihydro-1H-2,7-naphthyridin-2-ylmethyl)-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 76900756
7-methoxy-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 90268021
2-[[5,5-dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 90257925
2-[2-(2-fluoro-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 76901504
2-[2-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine;ethane
CID 144656842
2-[2-(2-cyclopropyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl)ethyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 90258167
1-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)propan-2-yloxy thiohypoiodite
CID 144662413

Frequently Asked Questions

What is the IUPAC name of CID 90259834?
The IUPAC name of CID 90259834 (CID 90259834) is not available.
What is the SMILES notation for CID 90259834?
The canonical SMILES for CID 90259834 is COc1cccc2c1nc([As])n1nc(CN3Cc4nc(C(C)C)sc4C3)nc21.
What is the InChIKey of CID 90259834?
The InChIKey is IIQBNHZFDSBVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19AsN6OS/c1-10(2)18-21-12-7-25(8-14(12)28-18)9-15-22-17-11-5-4-6-13(27-3)16(11)23-19(20)26(17)24-15/h4-6,10H,7-9H2,1-3H3.
What are the key properties of CID 90259834?
CID 90259834 has a molecular weight of 454.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90259834 is sourced from PubChem (CID 90259834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).