CID 123458282

C20H21N6O3S+ — CID 123458282

IUPAC—
SMILES[CH2+]c1cc(S(N)(=O)=O)ccc1C(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C20H21N6O3S/c1-13-10-14(30(21,28)29)2-3-15(13)19(27)26-9-8-25(11-20(26)5-6-20)18-16-4-7-22-17(16)23-12-24-18/h2-4,7,10,12H,1,5-6,8-9,11H2,(H2,21,28,29)(H,22,23,24)/q+1
InChIKeyAIXYXYKGWDLFNQ-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.28
Rot. Bonds3

About CID 123458282

CID 123458282 (PubChem CID 123458282) has the molecular formula C20H21N6O3S+ and a molecular weight of 425.49 g/mol.

Molecular Properties

Compound NameCID 123458282
PubChem CID123458282
Molecular FormulaC20H21N6O3S+
Molecular Weight425.49 g/mol
Exact Mass425.14
IUPAC Name—
SMILES[CH2+]c1cc(S(N)(=O)=O)ccc1C(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C20H21N6O3S/c1-13-10-14(30(21,28)29)2-3-15(13)19(27)26-9-8-25(11-20(26)5-6-20)18-16-4-7-22-17(16)23-12-24-18/h2-4,7,10,12H,1,5-6,8-9,11H2,(H2,21,28,29)(H,22,23,24)/q+1
InChIKeyAIXYXYKGWDLFNQ-UHFFFAOYSA-N
XLogP1.28
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfonamide
CID 57477514
2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]-1H-indole-5-sulfonamide
CID 66898983
1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide
CID 66899190
(2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 123344595
4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide
CID 57477508
[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(1H-pyrrol-2-yl)methanone
CID 141290904
[4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 70808325
(3-hydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 123709955
5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile
CID 57477383
tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 57477280
1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 66898326
1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile
CID 57477363

Frequently Asked Questions

What is the IUPAC name of CID 123458282?
The IUPAC name of CID 123458282 (CID 123458282) is not available.
What is the SMILES notation for CID 123458282?
The canonical SMILES for CID 123458282 is [CH2+]c1cc(S(N)(=O)=O)ccc1C(=O)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of CID 123458282?
The InChIKey is AIXYXYKGWDLFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N6O3S/c1-13-10-14(30(21,28)29)2-3-15(13)19(27)26-9-8-25(11-20(26)5-6-20)18-16-4-7-22-17(16)23-12-24-18/h2-4,7,10,12H,1,5-6,8-9,11H2,(H2,21,28,29)(H,22,23,24)/q+1.
What are the key properties of CID 123458282?
CID 123458282 has a molecular weight of 425.49 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123458282 is sourced from PubChem (CID 123458282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).