US8975415, RP53b

C21H19N3O3 — CID 86724311

IUPAC—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(COC(N)=N2)C2(COC2)CO3)c1
InChIInChI=1S/C21H19N3O3/c1-2-3-14-6-16(9-23-8-14)15-4-5-18-17(7-15)21(13-27-19(22)24-21)20(12-26-18)10-25-11-20/h4-9H,10-13H2,1H3,(H2,22,24)
InChIKeyKPXCLUUQECRYFF-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.07
Rot. Bonds1

About US8975415, RP53b

US8975415, RP53b (PubChem CID 86724311) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol.

Molecular Properties

Compound NameUS8975415, RP53b
PubChem CID86724311
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name—
SMILESCC#Cc1cncc(-c2ccc3c(c2)C2(COC(N)=N2)C2(COC2)CO3)c1
InChIInChI=1S/C21H19N3O3/c1-2-3-14-6-16(9-23-8-14)15-4-5-18-17(7-15)21(13-27-19(22)24-21)20(12-26-18)10-25-11-20/h4-9H,10-13H2,1H3,(H2,22,24)
InChIKeyKPXCLUUQECRYFF-UHFFFAOYSA-N
XLogP2.07
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Amg-8718
CID 45254510
(4s)-2'-(3,6-Dihydro-2h-Pyran-4-Yl)-4'-Fluoro-7'-(2-Fluoropyridin-3-Yl)spiro[1,3-Oxazole-4,9'-Xanthen]-2-Amine
CID 45254900
(4S)-3'-(3,6-dihydro-2H-pyran-4-yl)-7'-(5-prop-1-ynyl-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 137348743
(4r,4a's,10a's)-7'-(5-Chloropyridin-3-Yl)-3',4',4a',10a'-Tetrahydro-1'h-Spiro[1,3-Oxazole-4,5'-Pyrano[3,4-B]chromen]-2-Amine
CID 67950044
(4r,4a's,10a'r)-8'-(2-Fluoropyridin-3-Yl)-4a'-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[1,3-Oxazole-4,10'-Pyrano[3,2-B]chromen]-2-Amine
CID 67950186
(4r,4a'r,10a'r)-7'-(5-Chloropyridin-3-Yl)-3',4',4a',10a'-Tetrahydro-1'h-Spiro[1,3-Oxazole-4,5'-Pyrano[3,4-B]chromen]-2-Amine
CID 67950241
(4r,4a'r,10a's)-8'-(2-Fluoropyridin-3-Yl)-4a'-Methyl-3',4',4a',10a'-Tetrahydro-2'h-Spiro[1,3-Oxazole-4,10'-Pyrano[3,2-B]chromen]-2-Amine
CID 67971215
(4S)-3'-(2,2-dimethylpropoxy)-7'-pyridin-3-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 45254130
(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-[(3-methyloxetan-3-yl)methoxy]spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 45254702
Spiro[1,4-oxazepine-3(2H),9'-[9H]xanthen]-5-amine, 2'-(2,2-dimethylpropoxy)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-6,7-dihydro-, (3S)-
CID 60164519
(4S)-3'-(2,2-dimethylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 89997423
(4S)-3'-(6,6-dimethyl-2,3-dihydropyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 89997503

Frequently Asked Questions

What is the IUPAC name of US8975415, RP53b?
The IUPAC name of US8975415, RP53b (CID 86724311) is not available.
What is the SMILES notation for US8975415, RP53b?
The canonical SMILES for US8975415, RP53b is CC#Cc1cncc(-c2ccc3c(c2)C2(COC(N)=N2)C2(COC2)CO3)c1.
What is the InChIKey of US8975415, RP53b?
The InChIKey is KPXCLUUQECRYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-2-3-14-6-16(9-23-8-14)15-4-5-18-17(7-15)21(13-27-19(22)24-21)20(12-26-18)10-25-11-20/h4-9H,10-13H2,1H3,(H2,22,24).
What are the key properties of US8975415, RP53b?
US8975415, RP53b has a molecular weight of 361.40 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for US8975415, RP53b is sourced from PubChem (CID 86724311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).