1-[(E)-1-amino-2-(6-cyclopropyl-3,6-dihydro-2H-1,4-oxazin-5-yl)ethenyl]sulfanyl-3-(5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea;ethane

C28H34N6O2S — CID 169152620

IUPAC1-[(E)-1-amino-2-(6-cyclopropyl-3,6-dihydro-2H-1,4-oxazin-5-yl)ethenyl]sulfanyl-3-(5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea;ethane
SMILESCC.N/C(=C\C1=NCCOC1C1CC1)SNC(=O)Nc1c(-c2ccn3nccc3c2)ccc2c1CCC2
InChIInChI=1S/C26H28N6O2S.C2H6/c27-23(15-22-25(17-4-5-17)34-13-11-28-22)35-31-26(33)30-24-20-3-1-2-16(20)6-7-21(24)18-9-12-32-19(14-18)8-10-29-32;1-2/h6-10,12,14-15,17,25H,1-5,11,13,27H2,(H2,30,31,33);1-2H3/b23-15+;
InChIKeyVIVFRKCUHPOYKQ-BUGNPGDCSA-N
MW518.69 g/mol
LogP5.34
Rot. Bonds6

About 1-[(E)-1-amino-2-(6-cyclopropyl-3,6-dihydro-2H-1,4-oxazin-5-yl)ethenyl]sulfanyl-3-(5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea;ethane

1-[(E)-1-amino-2-(6-cyclopropyl-3,6-dihydro-2H-1,4-oxazin-5-yl)ethenyl]sulfanyl-3-(5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea;ethane (PubChem CID 169152620) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is 1-[(E)-1-amino-2-(6-cyclopropyl-3,6-dihydro-2H-1,4-oxazin-5-yl)ethenyl]sulfanyl-3-(5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea;ethane.

Molecular Properties

Compound Name1-[(E)-1-amino-2-(6-cyclopropyl-3,6-dihydro-2H-1,4-oxazin-5-yl)ethenyl]sulfanyl-3-(5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea;ethane
PubChem CID169152620
Molecular FormulaC28H34N6O2S
Molecular Weight518.69 g/mol
Exact Mass518.25
IUPAC Name1-[(E)-1-amino-2-(6-cyclopropyl-3,6-dihydro-2H-1,4-oxazin-5-yl)ethenyl]sulfanyl-3-(5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea;ethane
SMILESCC.N/C(=C\C1=NCCOC1C1CC1)SNC(=O)Nc1c(-c2ccn3nccc3c2)ccc2c1CCC2
InChIInChI=1S/C26H28N6O2S.C2H6/c27-23(15-22-25(17-4-5-17)34-13-11-28-22)35-31-26(33)30-24-20-3-1-2-16(20)6-7-21(24)18-9-12-32-19(14-18)8-10-29-32;1-2/h6-10,12,14-15,17,25H,1-5,11,13,27H2,(H2,30,31,33);1-2H3/b23-15+;
InChIKeyVIVFRKCUHPOYKQ-BUGNPGDCSA-N
XLogP5.34
TPSA106.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(E)-1-amino-2-(6-cyclopropyl-3,6-dihydro-2H-1,4-oxazin-5-yl)ethenyl]sulfanyl-3-(5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea;ethane with MolForge

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Related Compounds

1-[(4-cyclopropyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)sulfanyl]-3-(5-imidazo[1,2-a]pyridin-7-yl-2,3-dihydro-1H-inden-4-yl)urea
CID 170126274
1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 142529183
CID 170600956
CID 170600956
1-[5-(2-ethenyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
CID 170600876
1-[[(4S)-4-cyclopropyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl]sulfonyl]-3-[5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydro-1H-inden-4-yl]urea
CID 169042460
1-(1-cyclopropylpyrazol-4-yl)sulfonyl-3-(6-methyl-5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea
CID 171783927
1-[5-[1-(1-hydroxybut-3-en-2-yl)-2-oxo-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfanylurea
CID 170600864
1-[5-[cyclopropyl(hydroxy)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(6-methyl-5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea
CID 171783935
ethane;[5-[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
CID 153403891
1-[(1-cyclopropyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfinyl]-3-(6-methyl-5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea
CID 169152619
1-[(4,4-dimethyl-6,7-dihydropyrazolo[5,1-c][1,4]oxazin-2-yl)sulfinyl]-3-(6-methyl-5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea
CID 169152655
1-[5-[2-[(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
CID 146388417

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-amino-2-(6-cyclopropyl-3,6-dihydro-2H-1,4-oxazin-5-yl)ethenyl]sulfanyl-3-(5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea;ethane?
The IUPAC name of 1-[(E)-1-amino-2-(6-cyclopropyl-3,6-dihydro-2H-1,4-oxazin-5-yl)ethenyl]sulfanyl-3-(5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea;ethane (CID 169152620) is 1-[(E)-1-amino-2-(6-cyclopropyl-3,6-dihydro-2H-1,4-oxazin-5-yl)ethenyl]sulfanyl-3-(5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea;ethane.
What is the SMILES notation for 1-[(E)-1-amino-2-(6-cyclopropyl-3,6-dihydro-2H-1,4-oxazin-5-yl)ethenyl]sulfanyl-3-(5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea;ethane?
The canonical SMILES for 1-[(E)-1-amino-2-(6-cyclopropyl-3,6-dihydro-2H-1,4-oxazin-5-yl)ethenyl]sulfanyl-3-(5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea;ethane is CC.N/C(=C\C1=NCCOC1C1CC1)SNC(=O)Nc1c(-c2ccn3nccc3c2)ccc2c1CCC2.
What is the InChIKey of 1-[(E)-1-amino-2-(6-cyclopropyl-3,6-dihydro-2H-1,4-oxazin-5-yl)ethenyl]sulfanyl-3-(5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea;ethane?
The InChIKey is VIVFRKCUHPOYKQ-BUGNPGDCSA-N. The full InChI is InChI=1S/C26H28N6O2S.C2H6/c27-23(15-22-25(17-4-5-17)34-13-11-28-22)35-31-26(33)30-24-20-3-1-2-16(20)6-7-21(24)18-9-12-32-19(14-18)8-10-29-32;1-2/h6-10,12,14-15,17,25H,1-5,11,13,27H2,(H2,30,31,33);1-2H3/b23-15+;.
What are the key properties of 1-[(E)-1-amino-2-(6-cyclopropyl-3,6-dihydro-2H-1,4-oxazin-5-yl)ethenyl]sulfanyl-3-(5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea;ethane?
1-[(E)-1-amino-2-(6-cyclopropyl-3,6-dihydro-2H-1,4-oxazin-5-yl)ethenyl]sulfanyl-3-(5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea;ethane has a molecular weight of 518.69 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-amino-2-(6-cyclopropyl-3,6-dihydro-2H-1,4-oxazin-5-yl)ethenyl]sulfanyl-3-(5-pyrazolo[1,5-a]pyridin-5-yl-2,3-dihydro-1H-inden-4-yl)urea;ethane is sourced from PubChem (CID 169152620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).