CID 67053281

C20H25N5O3PS- — CID 67053281

IUPAC—
SMILESCP(C)(=O)c1ccc(Nc2cc(NCCc3ccccc3)ncn2)cc1.NS(=O)[O-]
InChIInChI=1S/C20H23N4OP.H3NO2S/c1-26(2,25)18-10-8-17(9-11-18)24-20-14-19(22-15-23-20)21-13-12-16-6-4-3-5-7-16;1-4(2)3/h3-11,14-15H,12-13H2,1-2H3,(H2,21,22,23,24);1H2,(H,2,3)/p-1
InChIKeyLLTULDUYHNVGBE-UHFFFAOYSA-M
MW446.49 g/mol
LogP2.86
Rot. Bonds7

About CID 67053281

CID 67053281 (PubChem CID 67053281) has the molecular formula C20H25N5O3PS- and a molecular weight of 446.49 g/mol.

Molecular Properties

Compound NameCID 67053281
PubChem CID67053281
Molecular FormulaC20H25N5O3PS-
Molecular Weight446.49 g/mol
Exact Mass446.14
IUPAC Name—
SMILESCP(C)(=O)c1ccc(Nc2cc(NCCc3ccccc3)ncn2)cc1.NS(=O)[O-]
InChIInChI=1S/C20H23N4OP.H3NO2S/c1-26(2,25)18-10-8-17(9-11-18)24-20-14-19(22-15-23-20)21-13-12-16-6-4-3-5-7-16;1-4(2)3/h3-11,14-15H,12-13H2,1-2H3,(H2,21,22,23,24);1H2,(H,2,3)/p-1
InChIKeyLLTULDUYHNVGBE-UHFFFAOYSA-M
XLogP2.86
TPSA133.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 67053281?
The IUPAC name of CID 67053281 (CID 67053281) is not available.
What is the SMILES notation for CID 67053281?
The canonical SMILES for CID 67053281 is CP(C)(=O)c1ccc(Nc2cc(NCCc3ccccc3)ncn2)cc1.NS(=O)[O-].
What is the InChIKey of CID 67053281?
The InChIKey is LLTULDUYHNVGBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23N4OP.H3NO2S/c1-26(2,25)18-10-8-17(9-11-18)24-20-14-19(22-15-23-20)21-13-12-16-6-4-3-5-7-16;1-4(2)3/h3-11,14-15H,12-13H2,1-2H3,(H2,21,22,23,24);1H2,(H,2,3)/p-1.
What are the key properties of CID 67053281?
CID 67053281 has a molecular weight of 446.49 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67053281 is sourced from PubChem (CID 67053281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).